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PUBCHEM-ZINC05413308

 MMsINC code: MMs03261239
Type: Neutral
Formula: C12H18O4
SMILES:   OC(=O)/C(=C/C(O)=O)/CCC1CCCCC1
InChI:   InChI=1/C12H18O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h8-9H,1-7H2,(H,13,14)(H,15,16)/b10-8-

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Potential Energy
Epot(MMFF94)=11.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.272 g/mol  logS: -3.60949  SlogP: 2.4425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09471  Sterimol/B1: 3.32694  Sterimol/B2: 3.4815  Sterimol/B3: 3.80026
  Sterimol/B4: 3.91595  Sterimol/L: 14.4429 
 
 Surface and Volume Properties
  Accessible surface: 451.869  Positive charged surface: 305.272  Negative charged surface: 146.597  Volume: 221.875
  Hydrophobic surface: 278.797  Hydrophilic surface: 173.072
 
 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


MMs03261240
PUBCHEM-ZINC05413308