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PUBCHEM-ZINC04095854

 MMsINC code: MMs03089581
Type: Neutral
Formula: C18H24O
SMILES:   Oc1cc2CCC3C4CCCC4(CCC3c2cc1)C
InChI:   InChI=1/C18H24O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h5,7,11,15-17,19H,2-4,6,8-10H2,1H3/t15-,16+,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.389 g/mol  logS: -6.81685  SlogP: 4.63837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104942  Sterimol/B1: 2.87374  Sterimol/B2: 3.10837  Sterimol/B3: 3.8055
  Sterimol/B4: 5.33514  Sterimol/L: 13.6499 
 
 Surface and Volume Properties
  Accessible surface: 465.652  Positive charged surface: 331.277  Negative charged surface: 134.375  Volume: 272
  Hydrophobic surface: 396.364  Hydrophilic surface: 69.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.