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PUBCHEM-ZINC00470655

 MMsINC code: MMs02687895
Type: Neutral
Formula: C13H15ClO4
SMILES:   Clc1cc(cc(OC)c1OC1CCCC1)C(O)=O
InChI:   InChI=1/C13H15ClO4/c1-17-11-7-8(13(15)16)6-10(14)12(11)18-9-4-2-3-5-9/h6-7,9H,2-5H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.712 g/mol  logS: -3.14525  SlogP: 3.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509063  Sterimol/B1: 2.44656  Sterimol/B2: 3.2361  Sterimol/B3: 3.29675
  Sterimol/B4: 8.02965  Sterimol/L: 13.6265 
 
 Surface and Volume Properties
  Accessible surface: 475.338  Positive charged surface: 318.149  Negative charged surface: 157.189  Volume: 242.625
  Hydrophobic surface: 371.855  Hydrophilic surface: 103.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02687896
PUBCHEM-ZINC00470655