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CHEMBLOCK-ZINC02381261

 MMsINC code: MMs00531494
Type: Neutral
Formula: C12H14N2O5
SMILES:   O(C)c1ccc(N\C=C(\[N+](=O)[O-])/C(OCC)=O)cc1
InChI:   InChI=1/C12H14N2O5/c1-3-19-12(15)11(14(16)17)8-13-9-4-6-10(18-2)7-5-9/h4-8,13H,3H2,1-2H3/b11-8-

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Potential Energy
Epot(MMFF94)=74.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.253 g/mol  logS: -3.06593  SlogP: 1.7883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00835345  Sterimol/B1: 2.39024  Sterimol/B2: 2.4691  Sterimol/B3: 2.95004
  Sterimol/B4: 5.2888  Sterimol/L: 17.3395 
 
 Surface and Volume Properties
  Accessible surface: 501.681  Positive charged surface: 301.829  Negative charged surface: 199.851  Volume: 239.375
  Hydrophobic surface: 348.371  Hydrophilic surface: 153.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00531495
CHEMBLOCK-ZINC02381261