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PUBCHEM-ZINC03871464

 MMsINC code: MMs03080480
Type: Ionized
Formula: C11H12ClO3-
SMILES:   Clc1cc(ccc1OCCC)CC(=O)[O-]
InChI:   InChI=1/C11H13ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h3-4,6H,2,5,7H2,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.667 g/mol  logS: -2.98985  SlogP: 1.42117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391552  Sterimol/B1: 2.76976  Sterimol/B2: 3.08818  Sterimol/B3: 3.2595
  Sterimol/B4: 5.84324  Sterimol/L: 14.3076 
 
 Surface and Volume Properties
  Accessible surface: 448.206  Positive charged surface: 236.803  Negative charged surface: 211.403  Volume: 210.75
  Hydrophobic surface: 339.44  Hydrophilic surface: 108.766
 
 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:


MMs03080479
PUBCHEM-ZINC03871464