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PUBCHEM-ZINC02046521

 MMsINC code: MMs02865035
Type: Neutral
Formula: C9H18O3
SMILES:   OC(CCCCC)(CC(O)=O)C
InChI:   InChI=1/C9H18O3/c1-3-4-5-6-9(2,12)7-8(10)11/h12H,3-7H2,1-2H3,(H,10,11)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=12.7498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.66761  SlogP: 1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894016  Sterimol/B1: 2.72462  Sterimol/B2: 3.63443  Sterimol/B3: 3.67217
  Sterimol/B4: 4.79877  Sterimol/L: 12.8048 
 
 Surface and Volume Properties
  Accessible surface: 400.33  Positive charged surface: 288.536  Negative charged surface: 111.794  Volume: 183.625
  Hydrophobic surface: 246.23  Hydrophilic surface: 154.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02865036
PUBCHEM-ZINC02046521