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IBS-ZINC04026886

 MMsINC code: MMs01875116
Type: Neutral
Formula: C15H26O2
SMILES:   O1CC2(CO)C(C(C(=CC2C)C)C1CCC)C
InChI:   InChI=1/C15H26O2/c1-5-6-13-14-10(2)7-11(3)15(8-16,9-17-13)12(14)4/h7,11-14,16H,5-6,8-9H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.371 g/mol  logS: -2.53024  SlogP: 3.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163742  Sterimol/B1: 3.30334  Sterimol/B2: 3.53706  Sterimol/B3: 4.38575
  Sterimol/B4: 5.49567  Sterimol/L: 12.7169 
 
 Surface and Volume Properties
  Accessible surface: 455.739  Positive charged surface: 355.605  Negative charged surface: 100.134  Volume: 256.125
  Hydrophobic surface: 350.191  Hydrophilic surface: 105.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.