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OTAVA-ZINC01781911

 MMsINC code: MMs02562423
Type: Neutral
Formula: C26H24ClNO5
SMILES:   Clc1ccccc1COc1ccc(cc1)\C=C\C(OCC(=O)Nc1ccc(OCC)cc1)=O
InChI:   InChI=1/C26H24ClNO5/c1-2-31-22-14-10-21(11-15-22)28-25(29)18-33-26(30)16-9-19-7-12-23(13-8-19)32-17-20-5-3-4-6-24(20)27/h3-16H,2,17-18H2,1H3,(H,28,29)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.933 g/mol  logS: -7.19902  SlogP: 5.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00484737  Sterimol/B1: 2.75285  Sterimol/B2: 3.13612  Sterimol/B3: 3.19829
  Sterimol/B4: 8.32792  Sterimol/L: 27.57 
 
 Surface and Volume Properties
  Accessible surface: 817.781  Positive charged surface: 451.066  Negative charged surface: 366.714  Volume: 437.75
  Hydrophobic surface: 690.82  Hydrophilic surface: 126.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.