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NCID-ZINC01669214

 MMsINC code: MMs02305339
Type: Neutral
Formula: C7H12O2
SMILES:   OC(=O)C(CC=C)CC
InChI:   InChI=1/C7H12O2/c1-3-5-6(4-2)7(8)9/h3,6H,1,4-5H2,2H3,(H,8,9)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=12.5445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -1.19034  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115487  Sterimol/B1: 2.37203  Sterimol/B2: 2.52626  Sterimol/B3: 3.24459
  Sterimol/B4: 5.57546  Sterimol/L: 9.77199 
 
 Surface and Volume Properties
  Accessible surface: 325.849  Positive charged surface: 207.585  Negative charged surface: 118.265  Volume: 137.25
  Hydrophobic surface: 170.914  Hydrophilic surface: 154.935
 
 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


MMs02305340
NCID-ZINC01669214