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PUBCHEM-ZINC02522684

 MMsINC code: MMs02893352
Type: Neutral
Formula: C10H12N2O5
SMILES:   OC(C(N)Cc1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C10H12N2O5/c11-8(9(13)10(14)15)5-6-1-3-7(4-2-6)12(16)17/h1-4,8-9,13H,5,11H2,(H,14,15)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=68.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.215 g/mol  logS: -1.6948  SlogP: -0.08993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10479  Sterimol/B1: 2.45504  Sterimol/B2: 2.73967  Sterimol/B3: 4.18118
  Sterimol/B4: 4.78388  Sterimol/L: 13.7214 
 
 Surface and Volume Properties
  Accessible surface: 427.834  Positive charged surface: 213.082  Negative charged surface: 214.752  Volume: 204.875
  Hydrophobic surface: 182.424  Hydrophilic surface: 245.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.