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MAYBRIDGE-ZINC00120799

 MMsINC code: MMs02135250
Type: Neutral
Formula: C12H10ClNO3
SMILES:   Clc1ccc(cc1)-c1onc(C)c1C(OC)=O
InChI:   InChI=1/C12H10ClNO3/c1-7-10(12(15)16-2)11(17-14-7)8-3-5-9(13)6-4-8/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.669 g/mol  logS: -3.85582  SlogP: 3.09002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344639  Sterimol/B1: 2.90264  Sterimol/B2: 3.14304  Sterimol/B3: 3.19988
  Sterimol/B4: 6.59917  Sterimol/L: 13.1956 
 
 Surface and Volume Properties
  Accessible surface: 451.453  Positive charged surface: 221.932  Negative charged surface: 229.52  Volume: 220.5
  Hydrophobic surface: 393.523  Hydrophilic surface: 57.93
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.