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OTAVA-ZINC01771675

 MMsINC code: MMs02561632
Type: Neutral
Formula: C29H27ClO4
SMILES:   Clc1ccc(cc1)C1=COc2c(cc(CCCCCC)c(OC(=O)c3cc(ccc3)C)c2)C1=O
InChI:   InChI=1/C29H27ClO4/c1-3-4-5-6-9-21-16-24-27(17-26(21)34-29(32)22-10-7-8-19(2)15-22)33-18-25(28(24)31)20-11-13-23(30)14-12-20/h7-8,10-18H,3-6,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.984 g/mol  logS: -10.3181  SlogP: 7.60659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0573965  Sterimol/B1: 2.18547  Sterimol/B2: 3.27708  Sterimol/B3: 4.45541
  Sterimol/B4: 12.5999  Sterimol/L: 21.3787 
 
 Surface and Volume Properties
  Accessible surface: 809.426  Positive charged surface: 451.411  Negative charged surface: 358.015  Volume: 458.25
  Hydrophobic surface: 729.834  Hydrophilic surface: 79.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.