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PUBCHEM-ZINC06168692

 MMsINC code: MMs03577163
Type: Neutral
Formula: C13H16O2
SMILES:   OC(=O)C\C(=C/c1ccc(cc1)CC)\C
InChI:   InChI=1/C13H16O2/c1-3-11-4-6-12(7-5-11)8-10(2)9-13(14)15/h4-8H,3,9H2,1-2H3,(H,14,15)/b10-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.37501  SlogP: 3.12697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734196  Sterimol/B1: 2.31553  Sterimol/B2: 3.88606  Sterimol/B3: 4.52377
  Sterimol/B4: 5.02051  Sterimol/L: 12.9799 
 
 Surface and Volume Properties
  Accessible surface: 436.446  Positive charged surface: 278.709  Negative charged surface: 157.737  Volume: 216.5
  Hydrophobic surface: 330.302  Hydrophilic surface: 106.144
 
 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


MMs03577164
PUBCHEM-ZINC06168692