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OTAVA-ZINC01961662

 MMsINC code: MMs02573444
Type: Tautomer
Formula: C20H20ClNO
SMILES:   Clc1ccc(cc1)C=1Oc2c(cc(cc2)C)/C(=N/CC(C)C)/C=1
InChI:   InChI=1/C20H20ClNO/c1-13(2)12-22-18-11-20(15-5-7-16(21)8-6-15)23-19-9-4-14(3)10-17(18)19/h4-11,13H,12H2,1-3H3/b22-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.839 g/mol  logS: -6.58222  SlogP: 5.52702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243213  Sterimol/B1: 2.99377  Sterimol/B2: 3.09207  Sterimol/B3: 3.15112
  Sterimol/B4: 7.93485  Sterimol/L: 17.0826 
 
 Surface and Volume Properties
  Accessible surface: 572.594  Positive charged surface: 314.419  Negative charged surface: 258.174  Volume: 323.25
  Hydrophobic surface: 520.934  Hydrophilic surface: 51.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02573443
OTAVA-ZINC01961662