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NCID-ZINC04964047

 MMsINC code: MMs02420714
Type: Neutral
Formula: C31H25NO9
SMILES:   O1C(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1N1C=
CC(O)=CC1=O
InChI:   InChI=1/C31H25NO9/c33-23-16-17-32(25(34)18-23)28-27(41-31(37)22-14-8-3-9-15-22)26(40-30(36)21-12-6-2-7-13-21)24(39-28)19-38-29(35)20-10-4-1-5-11-20/h1-18,24,26-28,33H,19H2/t24-,26+,27+,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.539 g/mol  logS: -6.95885  SlogP: 3.8173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132673  Sterimol/B1: 3.01891  Sterimol/B2: 4.62063  Sterimol/B3: 5.82687
  Sterimol/B4: 10.6906  Sterimol/L: 19.4747 
 
 Surface and Volume Properties
  Accessible surface: 824.777  Positive charged surface: 455.051  Negative charged surface: 369.726  Volume: 499.5
  Hydrophobic surface: 670.085  Hydrophilic surface: 154.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.