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MAYBRIDGE-ZINC01041161

 MMsINC code: MMs02154128
Type: Neutral
Formula: C18H28O
SMILES:   OC1CCC2C3C(C4C(CC3)=CCCC4)CCC12C
InChI:   InChI=1/C18H28O/c1-18-11-10-14-13-5-3-2-4-12(13)6-7-15(14)16(18)8-9-17(18)19/h4,13-17,19H,2-3,5-11H2,1H3/t13-,14-,15+,16+,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.421 g/mol  logS: -4.75962  SlogP: 4.3101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199843  Sterimol/B1: 2.37563  Sterimol/B2: 3.4867  Sterimol/B3: 4.41103
  Sterimol/B4: 6.29634  Sterimol/L: 12.2321 
 
 Surface and Volume Properties
  Accessible surface: 461.08  Positive charged surface: 369.07  Negative charged surface: 92.0098  Volume: 278.125
  Hydrophobic surface: 397.604  Hydrophilic surface: 63.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.