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PUBCHEM-ZINC01493068

 MMsINC code: MMs02812285
Type: Neutral
Formula: C15H22O
SMILES:   Oc1cc(ccc1C(CCC=C(C)C)C)C
InChI:   InChI=1/C15H22O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,8-10,13,16H,5,7H2,1-4H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.34 g/mol  logS: -4.54162  SlogP: 4.55052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124872  Sterimol/B1: 2.84795  Sterimol/B2: 3.71107  Sterimol/B3: 4.14926
  Sterimol/B4: 5.57334  Sterimol/L: 15.3605 
 
 Surface and Volume Properties
  Accessible surface: 497.411  Positive charged surface: 329.054  Negative charged surface: 168.357  Volume: 252.25
  Hydrophobic surface: 421.999  Hydrophilic surface: 75.412
 
 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.