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NCID-ZINC01709104

 MMsINC code: MMs02336762
Type: Ionized
Formula: C11H17O4-
SMILES:   O1C2C(OC1(CC(=O)[O-])C)CCCCC2
InChI:   InChI=1/C11H18O4/c1-11(7-10(12)13)14-8-5-3-2-4-6-9(8)15-11/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=26.7627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.253 g/mol  logS: -2.01718  SlogP: 0.5907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17451  Sterimol/B1: 2.22313  Sterimol/B2: 3.28817  Sterimol/B3: 4.71382
  Sterimol/B4: 4.87055  Sterimol/L: 12.469 
 
 Surface and Volume Properties
  Accessible surface: 414.54  Positive charged surface: 281.898  Negative charged surface: 132.641  Volume: 204.625
  Hydrophobic surface: 291.801  Hydrophilic surface: 122.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02336761
NCID-ZINC01709104