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NCID-ZINC01730031

 MMsINC code: MMs02353087
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CC2CCCCC2(CC1)C
InChI:   InChI=1/C11H18O/c1-11-6-3-2-4-9(11)8-10(12)5-7-11/h9H,2-8H2,1H3/t9-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -3.22739  SlogP: 2.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278504  Sterimol/B1: 1.969  Sterimol/B2: 3.15405  Sterimol/B3: 4.70546
  Sterimol/B4: 4.88461  Sterimol/L: 10.0004 
 
 Surface and Volume Properties
  Accessible surface: 352.024  Positive charged surface: 250.556  Negative charged surface: 101.468  Volume: 181.875
  Hydrophobic surface: 294.021  Hydrophilic surface: 58.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.