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CHEMSTAR-ZINC00169716

MMsINC code: MMs01073303

Type: Neutral
Formula: C17H14ClNO2
SMILES:   Clc1cc2c([nH]c(C(OCC)=O)c2-c2ccccc2)cc1
InChI:   InChI=1/C17H14ClNO2/c1-2-21-17(20)16-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,19H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.757 g/mol  logS: -5.69731  SlogP: 4.665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071385  Sterimol/B1: 3.21737  Sterimol/B2: 3.5762  Sterimol/B3: 4.82951
  Sterimol/B4: 7.82195  Sterimol/L: 15.3925 
 
 Surface and Volume Properties
  Accessible surface: 535.932  Positive charged surface: 289.716  Negative charged surface: 241.707  Volume: 281.75
  Hydrophobic surface: 461.545  Hydrophilic surface: 74.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.