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NCID-ZINC04715040

 MMsINC code: MMs02395980
Type: Neutral
Formula: C25H30N2O12
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)c1[nH]c
2c(n1)cccc2)C(=O)C
InChI:   InChI=1/C25H30N2O12/c1-12(28)34-11-20(35-13(2)29)21(36-14(3)30)22(37-15(4)31)23(38-16(5)32)24(39-17(6)33)25-26-18-9-7-8-10-19(18)27-25/h7-10,20-24H,11H2,1-6H3,(H,26,27)/t20-,21-,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.517 g/mol  logS: -4.10314  SlogP: 1.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217277  Sterimol/B1: 2.97283  Sterimol/B2: 4.19942  Sterimol/B3: 7.96542
  Sterimol/B4: 8.47827  Sterimol/L: 19.0674 
 
 Surface and Volume Properties
  Accessible surface: 813.715  Positive charged surface: 459.147  Negative charged surface: 354.568  Volume: 488.75
  Hydrophobic surface: 640.328  Hydrophilic surface: 173.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.