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NCID-ZINC05541676

 MMsINC code: MMs02472132
Type: Neutral
Formula: C30H33N3O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Nc1cc2c(N=C(N(C
2=O)c2ccc(OC)cc2)C)cc1
InChI:   InChI=1/C30H33N3O11/c1-15-31-24-12-7-20(13-23(24)30(38)33(15)21-8-10-22(39-6)11-9-21)32-29-28(43-19(5)37)27(42-18(4)36)26(41-17(3)35)25(44-29)14-40-16(2)34/h7-13,25-29,32H,14H2,1-6H3/t25-,26+,27+,28+,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 611.604 g/mol  logS: -5.59785  SlogP: 2.9005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109136  Sterimol/B1: 2.50589  Sterimol/B2: 7.08755  Sterimol/B3: 7.87438
  Sterimol/B4: 8.0051  Sterimol/L: 22.7855 
 
 Surface and Volume Properties
  Accessible surface: 956.1  Positive charged surface: 595.822  Negative charged surface: 360.279  Volume: 548.25
  Hydrophobic surface: 756.216  Hydrophilic surface: 199.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.