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OTAVA-ZINC01960720

MMsINC code: MMs02573157

Type: Neutral
Formula: C24H21ClO3
SMILES:   Clc1ccccc1COc1ccc(cc1)\C=C\C(OCc1ccc(cc1)C)=O
InChI:   InChI=1/C24H21ClO3/c1-18-6-8-20(9-7-18)16-28-24(26)15-12-19-10-13-22(14-11-19)27-17-21-4-2-3-5-23(21)25/h2-15H,16-17H2,1H3/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.3978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.882 g/mol  logS: -7.06682  SlogP: 6.51682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155246  Sterimol/B1: 2.96676  Sterimol/B2: 3.61761  Sterimol/B3: 3.6182
  Sterimol/B4: 8.17643  Sterimol/L: 23.2472 
 
 Surface and Volume Properties
  Accessible surface: 721.794  Positive charged surface: 362.47  Negative charged surface: 359.324  Volume: 382.25
  Hydrophobic surface: 671.062  Hydrophilic surface: 50.732
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.