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NCID-ZINC00404570

 MMsINC code: MMs02216697
Type: Neutral
Formula: C7H12O2
SMILES:   OC(C(O)CC)(C#C)C
InChI:   InChI=1/C7H12O2/c1-4-6(8)7(3,9)5-2/h2,6,8-9H,4H2,1,3H3/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=31.5742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.9603  SlogP: 0.141508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252884  Sterimol/B1: 2.83218  Sterimol/B2: 3.20265  Sterimol/B3: 3.76906
  Sterimol/B4: 4.08846  Sterimol/L: 10.5835 
 
 Surface and Volume Properties
  Accessible surface: 324.62  Positive charged surface: 191.615  Negative charged surface: 133.005  Volume: 141.375
  Hydrophobic surface: 213.817  Hydrophilic surface: 110.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.