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NCID-ZINC01616018

 MMsINC code: MMs02265614
Type: Neutral
Formula: C13H16O2
SMILES:   OC(=O)C(CC(C)=C)c1ccc(cc1)C
InChI:   InChI=1/C13H16O2/c1-9(2)8-12(13(14)15)11-6-4-10(3)5-7-11/h4-7,12H,1,8H2,2-3H3,(H,14,15)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.269 g/mol  logS: -3.09968  SlogP: 3.12942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979064  Sterimol/B1: 2.58067  Sterimol/B2: 3.60759  Sterimol/B3: 3.7689
  Sterimol/B4: 3.8838  Sterimol/L: 13.1931 
 
 Surface and Volume Properties
  Accessible surface: 437.253  Positive charged surface: 269.472  Negative charged surface: 167.781  Volume: 214.875
  Hydrophobic surface: 339.856  Hydrophilic surface: 97.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02265615
NCID-ZINC01616018