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PUBCHEM-ZINC05481782

 MMsINC code: MMs03282008
Type: Ionized
Formula: C12H22NO4-
SMILES:   O1CCCC(O)(C)C1NC(CC(C)C)C(=O)[O-]
InChI:   InChI=1/C12H23NO4/c1-8(2)7-9(10(14)15)13-11-12(3,16)5-4-6-17-11/h8-9,11,13,16H,4-7H2,1-3H3,(H,14,15)/p-1/t9-,11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=63.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.311 g/mol  logS: -1.87361  SlogP: -0.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108305  Sterimol/B1: 2.56524  Sterimol/B2: 4.22151  Sterimol/B3: 4.64832
  Sterimol/B4: 5.10696  Sterimol/L: 14.0341 
 
 Surface and Volume Properties
  Accessible surface: 467.665  Positive charged surface: 318.515  Negative charged surface: 149.15  Volume: 245.625
  Hydrophobic surface: 295.651  Hydrophilic surface: 172.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03282007
PUBCHEM-ZINC05481782