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NCID-ZINC04783324

 MMsINC code: MMs02405796
Type: Neutral
Formula: C16H28O
SMILES:   OC(CCC=1C(CCC=1C)/C(=C\C(C)C)/C)C
InChI:   InChI=1/C16H28O/c1-11(2)10-13(4)16-8-6-12(3)15(16)9-7-14(5)17/h10-11,14,16-17H,6-9H2,1-5H3/b13-10+/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.399 g/mol  logS: -4.38844  SlogP: 4.4762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161019  Sterimol/B1: 2.82278  Sterimol/B2: 3.85735  Sterimol/B3: 4.1161
  Sterimol/B4: 7.94525  Sterimol/L: 12.4266 
 
 Surface and Volume Properties
  Accessible surface: 496.776  Positive charged surface: 357.603  Negative charged surface: 139.173  Volume: 280.25
  Hydrophobic surface: 392.533  Hydrophilic surface: 104.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.