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PEAKDALE-ZINC01502016

MMsINC code: MMs02612495

Type: Neutral
Formula: C14H12ClNO3
SMILES:   Clc1nccc(c1)COc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C14H12ClNO3/c1-18-14(17)11-2-4-12(5-3-11)19-9-10-6-7-16-13(15)8-10/h2-8H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.707 g/mol  logS: -3.3723  SlogP: 3.367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536567  Sterimol/B1: 2.50801  Sterimol/B2: 3.71692  Sterimol/B3: 4.54823
  Sterimol/B4: 4.96616  Sterimol/L: 16.8439 
 
 Surface and Volume Properties
  Accessible surface: 515.348  Positive charged surface: 298.234  Negative charged surface: 217.114  Volume: 251.5
  Hydrophobic surface: 441.104  Hydrophilic surface: 74.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.