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PUBCHEM-ZINC05460590

 MMsINC code: MMs03276424
Type: Ionized
Formula: C12H21O6-
SMILES:   O(C(=O)CCCCC(=O)[O-])CC(CC)(CO)CO
InChI:   InChI=1/C12H22O6/c1-2-12(7-13,8-14)9-18-11(17)6-4-3-5-10(15)16/h13-14H,2-9H2,1H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=22.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.294 g/mol  logS: -0.81062  SlogP: -0.7791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.064284  Sterimol/B1: 3.66839  Sterimol/B2: 3.74368  Sterimol/B3: 4.23096
  Sterimol/B4: 4.24056  Sterimol/L: 17.6829 
 
 Surface and Volume Properties
  Accessible surface: 510.857  Positive charged surface: 341.852  Negative charged surface: 169.005  Volume: 251.75
  Hydrophobic surface: 285.513  Hydrophilic surface: 225.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03276423
PUBCHEM-ZINC05460590