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CHEMBRIDGE-ZINC00076362

MMsINC code: MMs00586395

Type: Neutral
Formula: C19H16ClNO2
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C)C)=O
InChI:   InChI=1/C19H16ClNO2/c1-12(2)23-19(22)16-11-18(13-7-9-14(20)10-8-13)21-17-6-4-3-5-15(16)17/h3-12H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.3559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.795 g/mol  logS: -6.13904  SlogP: 5.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344161  Sterimol/B1: 2.10491  Sterimol/B2: 4.51004  Sterimol/B3: 4.53367
  Sterimol/B4: 8.6559  Sterimol/L: 15.0925 
 
 Surface and Volume Properties
  Accessible surface: 579.238  Positive charged surface: 293.255  Negative charged surface: 275.53  Volume: 305.75
  Hydrophobic surface: 495.499  Hydrophilic surface: 83.739
 
 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.