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NCID-ZINC01693809

 MMsINC code: MMs02325243
Type: Neutral
Formula: C11H11ClO3
SMILES:   Clc1cc(CC=C)c(OCC(O)=O)cc1
InChI:   InChI=1/C11H11ClO3/c1-2-3-8-6-9(12)4-5-10(8)15-7-11(13)14/h2,4-6H,1,3,7H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.659 g/mol  logS: -3.32355  SlogP: 2.53187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714862  Sterimol/B1: 2.097  Sterimol/B2: 2.37423  Sterimol/B3: 3.52648
  Sterimol/B4: 8.38337  Sterimol/L: 11.9884 
 
 Surface and Volume Properties
  Accessible surface: 436.645  Positive charged surface: 224.942  Negative charged surface: 211.703  Volume: 207.125
  Hydrophobic surface: 287.519  Hydrophilic surface: 149.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02325244
NCID-ZINC01693809