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PUBCHEM-ZINC05844289

 MMsINC code: MMs03412590
Type: Neutral
Formula: C12H16O5
SMILES:   o1c(CCC(O)=O)c(C(O)=O)c(C)c1CCC
InChI:   InChI=1/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=9.85453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.255 g/mol  logS: -2.20949  SlogP: 2.25586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764054  Sterimol/B1: 2.49198  Sterimol/B2: 2.8435  Sterimol/B3: 3.55789
  Sterimol/B4: 6.50665  Sterimol/L: 14.5035 
 
 Surface and Volume Properties
  Accessible surface: 476.433  Positive charged surface: 304.288  Negative charged surface: 172.145  Volume: 228.875
  Hydrophobic surface: 264.776  Hydrophilic surface: 211.657
 
 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


MMs03412591
PUBCHEM-ZINC05844289