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OTAVA-ZINC01985765

 MMsINC code: MMs02577734
Type: Neutral
Formula: C32H18ClNO9
SMILES:   Clc1ccccc1OC1=COc2c(ccc(OC(=O)c3cc4c(cc3)C(=O)N(Cc3cc5OCOc5c
c3)C4=O)c2)C1=O
InChI:   InChI=1/C32H18ClNO9/c33-23-3-1-2-4-24(23)43-28-15-39-26-13-19(7-9-21(26)29(28)35)42-32(38)18-6-8-20-22(12-18)31(37)34(30(20)36)14-17-5-10-25-27(11-17)41-16-40-25/h1-13,15H,14,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 595.947 g/mol  logS: -9.42173  SlogP: 5.846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0338331  Sterimol/B1: 2.85158  Sterimol/B2: 4.98297  Sterimol/B3: 5.68211
  Sterimol/B4: 7.21378  Sterimol/L: 23.8378 
 
 Surface and Volume Properties
  Accessible surface: 870.153  Positive charged surface: 445.815  Negative charged surface: 424.339  Volume: 501.75
  Hydrophobic surface: 667.644  Hydrophilic surface: 202.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.