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CHEMBLOCK-ZINC00062428

 MMsINC code: MMs00492521
Type: Neutral
Formula: C21H16ClNO2
SMILES:   ClC=1C2C3C(C(C=1)c1c2cccc1)C(=O)N(Cc1ccccc1)C3=O
InChI:   InChI=1/C21H16ClNO2/c22-16-10-15-13-8-4-5-9-14(13)17(16)19-18(15)20(24)23(21(19)25)11-12-6-2-1-3-7-12/h1-10,15,17-19H,11H2/t15-,17-,18+,19-/m0/s1

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Potential Energy
Epot(MMFF94)=58.4185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.817 g/mol  logS: -4.72198  SlogP: 4.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322246  Sterimol/B1: 3.76603  Sterimol/B2: 3.91351  Sterimol/B3: 4.08058
  Sterimol/B4: 5.33505  Sterimol/L: 13.1804 
 
 Surface and Volume Properties
  Accessible surface: 496.158  Positive charged surface: 283.48  Negative charged surface: 212.678  Volume: 318.25
  Hydrophobic surface: 417.296  Hydrophilic surface: 78.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.