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NCID-ZINC04578686

 MMsINC code: MMs02391684
Type: Neutral
Formula: C16H26O2
SMILES:   OC(C1(CC=CCC1C)CO)C1CC=CCC1C
InChI:   InChI=1/C16H26O2/c1-12-7-3-4-9-14(12)15(18)16(11-17)10-6-5-8-13(16)2/h3-6,12-15,17-18H,7-11H2,1-2H3/t12-,13+,14-,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.382 g/mol  logS: -2.11056  SlogP: 2.9144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230024  Sterimol/B1: 2.00305  Sterimol/B2: 3.53935  Sterimol/B3: 4.84976
  Sterimol/B4: 6.66421  Sterimol/L: 12.1483 
 
 Surface and Volume Properties
  Accessible surface: 453.417  Positive charged surface: 323.111  Negative charged surface: 130.307  Volume: 265.875
  Hydrophobic surface: 306.237  Hydrophilic surface: 147.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.