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NCID-ZINC04787296

 MMsINC code: MMs02406160
Type: Neutral
Formula: C11H18O
SMILES:   O=C1CC2C(CC1C)CCCC2
InChI:   InChI=1/C11H18O/c1-8-6-9-4-2-3-5-10(9)7-11(8)12/h8-10H,2-7H2,1H3/t8-,9+,10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -2.91394  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295009  Sterimol/B1: 2.5726  Sterimol/B2: 2.86644  Sterimol/B3: 4.24171
  Sterimol/B4: 5.33931  Sterimol/L: 10.0551 
 
 Surface and Volume Properties
  Accessible surface: 360.235  Positive charged surface: 270.935  Negative charged surface: 89.3  Volume: 183
  Hydrophobic surface: 307.507  Hydrophilic surface: 52.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.