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PUBCHEM-ZINC05820553

 MMsINC code: MMs03399528
Type: Ionized
Formula: C12H21O4-
SMILES:   O(C(=O)C)CC(CCCCCC)CC(=O)[O-]
InChI:   InChI=1/C12H22O4/c1-3-4-5-6-7-11(8-12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=7.79603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.296 g/mol  logS: -3.12392  SlogP: 1.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482316  Sterimol/B1: 3.16565  Sterimol/B2: 3.24474  Sterimol/B3: 3.37372
  Sterimol/B4: 7.20869  Sterimol/L: 15.7708 
 
 Surface and Volume Properties
  Accessible surface: 511.423  Positive charged surface: 343.003  Negative charged surface: 168.421  Volume: 239.625
  Hydrophobic surface: 351.914  Hydrophilic surface: 159.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03399527
PUBCHEM-ZINC05820553