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PUBCHEM-ZINC02559080

 MMsINC code: MMs02900935
Type: Neutral
Formula: C10H18O
SMILES:   O=C(C)C1CC(CCC1)(C)C
InChI:   InChI=1/C10H18O/c1-8(11)9-5-4-6-10(2,3)7-9/h9H,4-7H2,1-3H3/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8317 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: 0.236834  Sterimol/B1: 3.14738  Sterimol/B2: 3.20346  Sterimol/B3: 3.63987
  Sterimol/B4: 4.9929  Sterimol/L: 10.7711 
 
 Surface and Volume Properties
  Accessible surface: 359.496  Positive charged surface: 252.6  Negative charged surface: 106.896  Volume: 177.25
  Hydrophobic surface: 293.236  Hydrophilic surface: 66.26
 
 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.