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PUBCHEM-ZINC05102586

 MMsINC code: MMs03200499
Type: Neutral
Formula: C14H15N3O6
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C1NC(=O)N(C)C(C)=C1C(OC)=O
InChI:   InChI=1/C14H15N3O6/c1-7-11(13(19)23-3)12(15-14(20)16(7)2)8-4-5-10(18)9(6-8)17(21)22/h4-6,12,18H,1-3H3,(H,15,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=70.7214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.289 g/mol  logS: -2.83985  SlogP: 1.539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130309  Sterimol/B1: 2.6307  Sterimol/B2: 4.38412  Sterimol/B3: 4.4976
  Sterimol/B4: 5.85153  Sterimol/L: 13.8961 
 
 Surface and Volume Properties
  Accessible surface: 502.324  Positive charged surface: 317.452  Negative charged surface: 184.872  Volume: 273.375
  Hydrophobic surface: 304.69  Hydrophilic surface: 197.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.