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PUBCHEM-ZINC06232852

 MMsINC code: MMs03626436
Type: Neutral
Formula: C15H16O3
SMILES:   o1c(cc(C(O)=O)c1C)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H16O3/c1-9(2)11-4-6-12(7-5-11)14-8-13(15(16)17)10(3)18-14/h4-9H,1-3H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.29 g/mol  logS: -5.16586  SlogP: 4.07662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388095  Sterimol/B1: 2.41216  Sterimol/B2: 3.62284  Sterimol/B3: 3.62581
  Sterimol/B4: 6.29841  Sterimol/L: 15.0611 
 
 Surface and Volume Properties
  Accessible surface: 489.63  Positive charged surface: 294.224  Negative charged surface: 195.406  Volume: 246.75
  Hydrophobic surface: 353.376  Hydrophilic surface: 136.254
 
 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


MMs03626437
PUBCHEM-ZINC06232852