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PUBCHEM-ZINC05113044

 MMsINC code: MMs03201431
Type: Neutral
Formula: C10H16O4
SMILES:   OC(=O)CCCCCC\C=C\C(O)=O
InChI:   InChI=1/C10H16O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h5,7H,1-4,6,8H2,(H,11,12)(H,13,14)/b7-5+

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Potential Energy
Epot(MMFF94)=-3.02292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.234 g/mol  logS: -1.91276  SlogP: 2.0524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353681  Sterimol/B1: 2.48726  Sterimol/B2: 2.64829  Sterimol/B3: 3.11156
  Sterimol/B4: 3.58796  Sterimol/L: 17.3667 
 
 Surface and Volume Properties
  Accessible surface: 451.817  Positive charged surface: 299.573  Negative charged surface: 152.243  Volume: 201.125
  Hydrophobic surface: 239.478  Hydrophilic surface: 212.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03201432
PUBCHEM-ZINC05113044