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NCID-ZINC01591511

 MMsINC code: MMs02246200
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-/m0/s1

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Potential Energy
Epot(MMFF94)=18.535 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: 0.0624369  Sterimol/B1: 2.57308  Sterimol/B2: 3.251  Sterimol/B3: 4
  Sterimol/B4: 5.24673  Sterimol/L: 12.4804 
 
 Surface and Volume Properties
  Accessible surface: 412.72  Positive charged surface: 281.077  Negative charged surface: 131.643  Volume: 192.75
  Hydrophobic surface: 206.108  Hydrophilic surface: 206.612
 
 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
  search links for this molecule:  
   
Parent related molecule:


MMs02246199
NCID-ZINC01591511