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CHEMBRIDGE-ZINC00208899

 MMsINC code: MMs00595839
Type: Neutral
Formula: C10H10N2O5
SMILES:   O(C(=O)c1ccc([N+](=O)[O-])cc1)C(C(=O)N)C
InChI:   InChI=1/C10H10N2O5/c1-6(9(11)13)17-10(14)7-2-4-8(5-3-7)12(15)16/h2-6H,1H3,(H2,11,13)/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.199 g/mol  logS: -3.16261  SlogP: 0.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461243  Sterimol/B1: 2.22045  Sterimol/B2: 3.14921  Sterimol/B3: 3.99509
  Sterimol/B4: 4.51999  Sterimol/L: 14.633 
 
 Surface and Volume Properties
  Accessible surface: 438.306  Positive charged surface: 210.618  Negative charged surface: 227.688  Volume: 202.25
  Hydrophobic surface: 200.193  Hydrophilic surface: 238.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.