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NCID-ZINC04759281

 MMsINC code: MMs02401299
Type: Neutral
Formula: C11H20O
SMILES:   OC1CCC(CC1CC(C)=C)C
InChI:   InChI=1/C11H20O/c1-8(2)6-10-7-9(3)4-5-11(10)12/h9-12H,1,4-7H2,2-3H3/t9-,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.58437  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168513  Sterimol/B1: 2.27093  Sterimol/B2: 3.10426  Sterimol/B3: 3.44048
  Sterimol/B4: 7.32411  Sterimol/L: 11.0153 
 
 Surface and Volume Properties
  Accessible surface: 395.91  Positive charged surface: 293.548  Negative charged surface: 102.361  Volume: 195.25
  Hydrophobic surface: 302.629  Hydrophilic surface: 93.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.