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PUBCHEM-ZINC02020263

 MMsINC code: MMs02855674
Type: Neutral
Formula: C15H13ClO4
SMILES:   Clc1ccc(Oc2ccc(OC(C(O)=O)C)cc2)cc1
InChI:   InChI=1/C15H13ClO4/c1-10(15(17)18)19-12-6-8-14(9-7-12)20-13-4-2-11(16)3-5-13/h2-10H,1H3,(H,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.718 g/mol  logS: -4.27531  SlogP: 3.9842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857739  Sterimol/B1: 2.47131  Sterimol/B2: 3.55161  Sterimol/B3: 4.76293
  Sterimol/B4: 6.41477  Sterimol/L: 15.6589 
 
 Surface and Volume Properties
  Accessible surface: 517.146  Positive charged surface: 256.111  Negative charged surface: 261.035  Volume: 258.25
  Hydrophobic surface: 397.303  Hydrophilic surface: 119.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02855675
PUBCHEM-ZINC02020263