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FDA-ZINC02014875

 MMsINC code: MMs01725752
Type: Ionized
Formula: C11H10ClO3-
SMILES:   Clc1cc(ccc1OCC=C)CC(=O)[O-]
InChI:   InChI=1/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.651 g/mol  logS: -2.9571  SlogP: 1.19717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489119  Sterimol/B1: 2.82932  Sterimol/B2: 3.27742  Sterimol/B3: 3.36704
  Sterimol/B4: 5.40317  Sterimol/L: 14.1391 
 
 Surface and Volume Properties
  Accessible surface: 436.509  Positive charged surface: 203.109  Negative charged surface: 233.4  Volume: 205.625
  Hydrophobic surface: 290.227  Hydrophilic surface: 146.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01725751
FDA-ZINC02014875