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CHEMBLOCK-ZINC02341869

 MMsINC code: MMs00531278
Type: Neutral
Formula: C12H12ClNO4
SMILES:   Clc1cc2N(C(OCCCC)=O)C(Oc2cc1)=O
InChI:   InChI=1/C12H12ClNO4/c1-2-3-6-17-11(15)14-9-7-8(13)4-5-10(9)18-12(14)16/h4-5,7H,2-3,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.684 g/mol  logS: -4.29899  SlogP: 3.5955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130317  Sterimol/B1: 2.37603  Sterimol/B2: 2.37657  Sterimol/B3: 4.14234
  Sterimol/B4: 5.18175  Sterimol/L: 16.239 
 
 Surface and Volume Properties
  Accessible surface: 485.32  Positive charged surface: 270.958  Negative charged surface: 214.362  Volume: 234.875
  Hydrophobic surface: 362.268  Hydrophilic surface: 123.052
 
 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.