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PUBCHEM-ZINC05922824

 MMsINC code: MMs03444747
Type: Neutral
Formula: C7H10O2
SMILES:   OC(=O)C(CC#C)CC
InChI:   InChI=1/C7H10O2/c1-3-5-6(4-2)7(8)9/h1,6H,4-5H2,2H3,(H,8,9)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=4.46136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.155 g/mol  logS: -0.98586  SlogP: 1.12051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128477  Sterimol/B1: 2.4559  Sterimol/B2: 2.76346  Sterimol/B3: 3.10805
  Sterimol/B4: 5.81887  Sterimol/L: 10.1227 
 
 Surface and Volume Properties
  Accessible surface: 321.223  Positive charged surface: 188.015  Negative charged surface: 133.208  Volume: 137
  Hydrophobic surface: 202.984  Hydrophilic surface: 118.239
 
 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


MMs03444748
PUBCHEM-ZINC05922824