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OTAVA-ZINC01984867

 MMsINC code: MMs02577722
Type: Neutral
Formula: C25H26ClNO3
SMILES:   Clc1cc(C)c(NC(=O)c2ccc(OCCCCOc3ccccc3C)cc2)cc1
InChI:   InChI=1/C25H26ClNO3/c1-18-7-3-4-8-24(18)30-16-6-5-15-29-22-12-9-20(10-13-22)25(28)27-23-14-11-21(26)17-19(23)2/h3-4,7-14,17H,5-6,15-16H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.94 g/mol  logS: -6.70874  SlogP: 6.44714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756646  Sterimol/B1: 2.19209  Sterimol/B2: 2.5586  Sterimol/B3: 3.27739
  Sterimol/B4: 8.22578  Sterimol/L: 26.0017 
 
 Surface and Volume Properties
  Accessible surface: 764.99  Positive charged surface: 435.47  Negative charged surface: 329.52  Volume: 415.875
  Hydrophobic surface: 728.703  Hydrophilic surface: 36.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.