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PUBCHEM-ZINC04979000

 MMsINC code: MMs03187455
Type: Ionized
Formula: C10H17O5-
SMILES:   O(C(=O)CCCCC(=O)[O-])CC(CO)C
InChI:   InChI=1/C10H18O5/c1-8(6-11)7-15-10(14)5-3-2-4-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=9.55591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.241 g/mol  logS: -0.62338  SlogP: -0.5317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0313017  Sterimol/B1: 2.14529  Sterimol/B2: 2.54372  Sterimol/B3: 3.3809
  Sterimol/B4: 4.97334  Sterimol/L: 16.9272 
 
 Surface and Volume Properties
  Accessible surface: 471.857  Positive charged surface: 318.069  Negative charged surface: 153.789  Volume: 212.5
  Hydrophobic surface: 272.518  Hydrophilic surface: 199.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03187454
PUBCHEM-ZINC04979000