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IBS-ZINC02344830

 MMsINC code: MMs01838424
Type: Ionized
Formula: C10H8ClO3-
SMILES:   Clc1oc(cc1)\C=C/C(=C/C(=O)[O-])/C
InChI:   InChI=1/C10H9ClO3/c1-7(6-10(12)13)2-3-8-4-5-9(11)14-8/h2-6H,1H3,(H,12,13)/p-1/b3-2-,7-6-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.624 g/mol  logS: -3.75389  SlogP: 1.6424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35566  Sterimol/B1: 2.19901  Sterimol/B2: 4.11031  Sterimol/B3: 4.9062
  Sterimol/B4: 6.0217  Sterimol/L: 10.4887 
 
 Surface and Volume Properties
  Accessible surface: 403.966  Positive charged surface: 178.405  Negative charged surface: 225.561  Volume: 189
  Hydrophobic surface: 308.244  Hydrophilic surface: 95.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs01838423
IBS-ZINC02344830