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PUBCHEM-ZINC02048031

 MMsINC code: MMs02865669
Type: Ionized
Formula: C9H10NO7-3
SMILES:   O=C(NC(C(CC(=O)[O-])C)(C(=O)[O-])C(=O)[O-])C
InChI:   InChI=1/C9H13NO7/c1-4(3-6(12)13)9(7(14)15,8(16)17)10-5(2)11/h4H,3H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)(H,16,17)/p-3/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=99.4172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.179 g/mol  logS: -0.8248  SlogP: -4.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205167  Sterimol/B1: 2.26033  Sterimol/B2: 3.22287  Sterimol/B3: 4.75996
  Sterimol/B4: 6.30505  Sterimol/L: 12.7482 
 
 Surface and Volume Properties
  Accessible surface: 402.001  Positive charged surface: 162.554  Negative charged surface: 239.448  Volume: 198.875
  Hydrophobic surface: 144.321  Hydrophilic surface: 257.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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:


MMs02865668
PUBCHEM-ZINC02048031