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PUBCHEM-ZINC03608176

 MMsINC code: MMs03020851
Type: Neutral
Formula: C17H17ClO3
SMILES:   Clc1cc(ccc1Oc1ccc(cc1CC(O)=O)C)CC
InChI:   InChI=1/C17H17ClO3/c1-3-12-5-7-16(14(18)9-12)21-15-6-4-11(2)8-13(15)10-17(19)20/h4-9H,3,10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.773 g/mol  logS: -5.39581  SlogP: 4.63016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881245  Sterimol/B1: 3.89528  Sterimol/B2: 4.0721  Sterimol/B3: 4.36172
  Sterimol/B4: 6.80514  Sterimol/L: 14.2497 
 
 Surface and Volume Properties
  Accessible surface: 542.025  Positive charged surface: 322.75  Negative charged surface: 219.275  Volume: 289.375
  Hydrophobic surface: 437.183  Hydrophilic surface: 104.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03020852
PUBCHEM-ZINC03608176