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NCID-ZINC01591510

 MMsINC code: MMs02246196
Type: Tautomer
Formula: C9H12N2O5
SMILES:   OC=1CCC(=O)C(NC(OC)=O)C=1C(=O)N
InChI:   InChI=1/C9H12N2O5/c1-16-9(15)11-7-5(13)3-2-4(12)6(7)8(10)14/h7,12H,2-3H2,1H3,(H2,10,14)(H,11,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=19.1335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.204 g/mol  logS: -0.55201  SlogP: -0.6287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941802  Sterimol/B1: 2.33577  Sterimol/B2: 4.12455  Sterimol/B3: 4.14915
  Sterimol/B4: 5.46872  Sterimol/L: 12.2835 
 
 Surface and Volume Properties
  Accessible surface: 411.999  Positive charged surface: 277.964  Negative charged surface: 134.036  Volume: 194.25
  Hydrophobic surface: 197.408  Hydrophilic surface: 214.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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:


MMs02246195
NCID-ZINC01591510