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PUBCHEM-ZINC01530297

 MMsINC code: MMs02813294
Type: Ionized
Formula: C9H11NO6-2
SMILES:   O=C(NC(CCC=O)C(=O)[O-])CCC(=O)[O-]
InChI:   InChI=1/C9H13NO6/c11-5-1-2-6(9(15)16)10-7(12)3-4-8(13)14/h5-6H,1-4H2,(H,10,12)(H,13,14)(H,15,16)/p-2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=20.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.188 g/mol  logS: -0.15577  SlogP: -3.2697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091409  Sterimol/B1: 3.07561  Sterimol/B2: 3.26395  Sterimol/B3: 3.49317
  Sterimol/B4: 6.27728  Sterimol/L: 12.6367 
 
 Surface and Volume Properties
  Accessible surface: 432.8  Positive charged surface: 226.532  Negative charged surface: 206.268  Volume: 195.125
  Hydrophobic surface: 151.241  Hydrophilic surface: 281.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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MMs02813293
PUBCHEM-ZINC01530297