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OAKWOOD-ZINC02505979

 MMsINC code: MMs02543756
Type: Neutral
Formula: C16H17ClO4
SMILES:   Clc1cc(C(C)C)c(OCc2oc(cc2)C(O)=O)cc1C
InChI:   InChI=1/C16H17ClO4/c1-9(2)12-7-13(17)10(3)6-15(12)20-8-11-4-5-14(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.761 g/mol  logS: -5.16272  SlogP: 4.90842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114519  Sterimol/B1: 2.12714  Sterimol/B2: 3.64532  Sterimol/B3: 4.3687
  Sterimol/B4: 8.6747  Sterimol/L: 16.0873 
 
 Surface and Volume Properties
  Accessible surface: 562.072  Positive charged surface: 311.061  Negative charged surface: 251.011  Volume: 286.25
  Hydrophobic surface: 401.667  Hydrophilic surface: 160.405
 
 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


MMs02543757
OAKWOOD-ZINC02505979