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NCID-ZINC01679999

 MMsINC code: MMs02314461
Type: Neutral
Formula: C5H10O2
SMILES:   OC(C(C)C)C=O
InChI:   InChI=1/C5H10O2/c1-4(2)5(7)3-6/h3-5,7H,1-2H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=17.9356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: -0.1513  SlogP: 0.2022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.365382  Sterimol/B1: 2.03139  Sterimol/B2: 2.9499  Sterimol/B3: 3.45873
  Sterimol/B4: 4.79674  Sterimol/L: 8.68303 
 
 Surface and Volume Properties
  Accessible surface: 273.561  Positive charged surface: 181.687  Negative charged surface: 91.8741  Volume: 108.5
  Hydrophobic surface: 142.579  Hydrophilic surface: 130.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.