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PUBCHEM-ZINC01850827

 MMsINC code: MMs02825652
Type: Neutral
Formula: C11H20O
SMILES:   O=CCC1CCC(CC1)C(C)C
InChI:   InChI=1/C11H20O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h8-11H,3-7H2,1-2H3/t10-,11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.85194  SlogP: 3.0378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.177787  Sterimol/B1: 2.79182  Sterimol/B2: 3.00422  Sterimol/B3: 4.02552
  Sterimol/B4: 4.78728  Sterimol/L: 11.7384 
 
 Surface and Volume Properties
  Accessible surface: 380.817  Positive charged surface: 272.998  Negative charged surface: 107.819  Volume: 193.875
  Hydrophobic surface: 279.395  Hydrophilic surface: 101.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.