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PUBCHEM-ZINC05850672

 MMsINC code: MMs03416554
Type: Ionized
Formula: C7H11N2O5-
SMILES:   O1NC(CC1CC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H12N2O5/c8-4(6(10)11)1-3-2-5(7(12)13)9-14-3/h3-5,9H,1-2,8H2,(H,10,11)(H,12,13)/p-1/t3-,4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=33.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.1624  SlogP: -4.8511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107741  Sterimol/B1: 2.56447  Sterimol/B2: 2.70854  Sterimol/B3: 3.94183
  Sterimol/B4: 4.66841  Sterimol/L: 12.4497 
 
 Surface and Volume Properties
  Accessible surface: 372.122  Positive charged surface: 206.75  Negative charged surface: 165.372  Volume: 167.875
  Hydrophobic surface: 118.791  Hydrophilic surface: 253.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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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MMs03416553
PUBCHEM-ZINC05850672