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PUBCHEM-ZINC02042323

 MMsINC code: MMs02863505
Type: Neutral
Formula: C13H18O
SMILES:   OC(CC=C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C13H18O/c1-4-5-13(14)12-8-6-11(7-9-12)10(2)3/h4,6-10,13-14H,1,5H2,2-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.286 g/mol  logS: -3.35186  SlogP: 3.515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089952  Sterimol/B1: 2.54843  Sterimol/B2: 3.08081  Sterimol/B3: 4.1165
  Sterimol/B4: 4.19743  Sterimol/L: 14.5627 
 
 Surface and Volume Properties
  Accessible surface: 441.083  Positive charged surface: 274.962  Negative charged surface: 166.121  Volume: 217
  Hydrophobic surface: 315.232  Hydrophilic surface: 125.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.