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PUBCHEM-ZINC05284149

 MMsINC code: MMs03232241
Type: Neutral
Formula: C10H18O
SMILES:   O=C1CC(CCC1)C(C)(C)C
InChI:   InChI=1/C10H18O/c1-10(2,3)8-5-4-6-9(11)7-8/h8H,4-7H2,1-3H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.81421  SlogP: 2.7918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242798  Sterimol/B1: 1.969  Sterimol/B2: 3.64454  Sterimol/B3: 4.04987
  Sterimol/B4: 4.67346  Sterimol/L: 10.1535 
 
 Surface and Volume Properties
  Accessible surface: 351.66  Positive charged surface: 237.953  Negative charged surface: 113.708  Volume: 175.375
  Hydrophobic surface: 256.207  Hydrophilic surface: 95.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.