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PUBCHEM-ZINC05820898

 MMsINC code: MMs03399911
Type: Ionized
Formula: C12H21O4-
SMILES:   O(C(C(CC(=O)[O-])C)CCCCC)C(=O)C
InChI:   InChI=1/C12H22O4/c1-4-5-6-7-11(16-10(3)13)9(2)8-12(14)15/h9,11H,4-8H2,1-3H3,(H,14,15)/p-1/t9-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=12.0401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.296 g/mol  logS: -2.62246  SlogP: 1.2745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647239  Sterimol/B1: 3.20012  Sterimol/B2: 3.57145  Sterimol/B3: 3.83794
  Sterimol/B4: 6.45778  Sterimol/L: 15.3907 
 
 Surface and Volume Properties
  Accessible surface: 488.187  Positive charged surface: 312.916  Negative charged surface: 175.271  Volume: 240
  Hydrophobic surface: 328.493  Hydrophilic surface: 159.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03399910
PUBCHEM-ZINC05820898