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MAYBRIDGE-ZINC00122276

 MMsINC code: MMs02135491
Type: Neutral
Formula: C13H12ClNO3
SMILES:   Clc1c(cc(OC(=O)c2noc(c2)C)cc1C)C
InChI:   InChI=1/C13H12ClNO3/c1-7-4-10(5-8(2)12(7)14)17-13(16)11-6-9(3)18-15-11/h4-6H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.696 g/mol  logS: -3.66683  SlogP: 3.47246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345947  Sterimol/B1: 2.15254  Sterimol/B2: 3.11929  Sterimol/B3: 3.3072
  Sterimol/B4: 7.2811  Sterimol/L: 15.7345 
 
 Surface and Volume Properties
  Accessible surface: 485.329  Positive charged surface: 237.685  Negative charged surface: 247.644  Volume: 238.75
  Hydrophobic surface: 413.539  Hydrophilic surface: 71.79
 
 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.