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PUBCHEM-ZINC03871464

 MMsINC code: MMs03080479
Type: Neutral
Formula: C11H13ClO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.675 g/mol  logS: -2.7294  SlogP: 2.75587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460553  Sterimol/B1: 2.63831  Sterimol/B2: 2.99679  Sterimol/B3: 3.23892
  Sterimol/B4: 6.147  Sterimol/L: 14.9918 
 
 Surface and Volume Properties
  Accessible surface: 454.523  Positive charged surface: 269.879  Negative charged surface: 184.644  Volume: 211
  Hydrophobic surface: 334.51  Hydrophilic surface: 120.013
 
 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


MMs03080480
PUBCHEM-ZINC03871464