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PUBCHEM-ZINC02032016

 MMsINC code: MMs02859080
Type: Neutral
Formula: C9H18O2
SMILES:   OC(=O)C(CC(C)C)(CC)C
InChI:   InChI=1/C9H18O2/c1-5-9(4,8(10)11)6-7(2)3/h7H,5-6H2,1-4H3,(H,10,11)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.25993  SlogP: 2.5334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.332073  Sterimol/B1: 2.21009  Sterimol/B2: 2.54794  Sterimol/B3: 4.85773
  Sterimol/B4: 5.45997  Sterimol/L: 10.1433 
 
 Surface and Volume Properties
  Accessible surface: 355.582  Positive charged surface: 248.237  Negative charged surface: 107.344  Volume: 175.625
  Hydrophobic surface: 223.281  Hydrophilic surface: 132.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02859081
PUBCHEM-ZINC02032016