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PUBCHEM-ZINC04654834

 MMsINC code: MMs03147401
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C(NC(CCCC=O)C(=O)[O-])C
InChI:   InChI=1/C8H13NO4/c1-6(11)9-7(8(12)13)4-2-3-5-10/h5,7H,2-4H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=19.7618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.34477  SlogP: -1.3898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118672  Sterimol/B1: 2.27432  Sterimol/B2: 2.72318  Sterimol/B3: 3.41721
  Sterimol/B4: 7.36093  Sterimol/L: 11.1648 
 
 Surface and Volume Properties
  Accessible surface: 393.244  Positive charged surface: 231.351  Negative charged surface: 161.892  Volume: 175.75
  Hydrophobic surface: 202.103  Hydrophilic surface: 191.141
 
 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:


MMs03147400
PUBCHEM-ZINC04654834