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OAKWOOD-ZINC04243069

 MMsINC code: MMs02548677
Type: Tautomer
Formula: C17H15ClO3
SMILES:   Clc1ccc(cc1)C(=O)CC(=O)c1cc(ccc1O)CC
InChI:   InChI=1/C17H15ClO3/c1-2-11-3-8-15(19)14(9-11)17(21)10-16(20)12-4-6-13(18)7-5-12/h3-9,19H,2,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.757 g/mol  logS: -5.03244  SlogP: 4.06367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205488  Sterimol/B1: 2.04819  Sterimol/B2: 2.52581  Sterimol/B3: 3.39799
  Sterimol/B4: 7.90543  Sterimol/L: 16.0233 
 
 Surface and Volume Properties
  Accessible surface: 550.223  Positive charged surface: 286.158  Negative charged surface: 264.065  Volume: 280.375
  Hydrophobic surface: 428.039  Hydrophilic surface: 122.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02548676
OAKWOOD-ZINC04243069