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IFLAB-ZINC00387282

 MMsINC code: MMs01978413
Type: Neutral
Formula: C18H17N3O4
SMILES:   Oc1ccccc1-c1[nH]nc(O)c1C(C[N+](=O)[O-])c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O4/c1-11-6-8-12(9-7-11)14(10-21(24)25)16-17(19-20-18(16)23)13-4-2-3-5-15(13)22/h2-9,14,22H,10H2,1H3,(H2,19,20,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.351 g/mol  logS: -4.71558  SlogP: 3.20492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305808  Sterimol/B1: 2.80341  Sterimol/B2: 4.15657  Sterimol/B3: 4.16304
  Sterimol/B4: 7.91655  Sterimol/L: 12.3972 
 
 Surface and Volume Properties
  Accessible surface: 534.182  Positive charged surface: 314.149  Negative charged surface: 220.033  Volume: 307
  Hydrophobic surface: 339.327  Hydrophilic surface: 194.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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
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Ions/Tautomers related molecules


MMs01978414
IFLAB-ZINC00387282