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NCID-ZINC05104410

 MMsINC code: MMs02440747
Type: Neutral
Formula: C15H26O
SMILES:   OC1(CC2C(CC1)C(=CCC2C(C)C)C)C
InChI:   InChI=1/C15H26O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)9-14(12)13/h5,10,12-14,16H,6-9H2,1-4H3/t12-,13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.372 g/mol  logS: -3.85693  SlogP: 3.7759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220291  Sterimol/B1: 2.36174  Sterimol/B2: 3.17381  Sterimol/B3: 4.21908
  Sterimol/B4: 7.62005  Sterimol/L: 11.2988 
 
 Surface and Volume Properties
  Accessible surface: 434.767  Positive charged surface: 310.183  Negative charged surface: 124.584  Volume: 249.75
  Hydrophobic surface: 326.919  Hydrophilic surface: 107.848
 
 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.