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NCID-ZINC01768251

 MMsINC code: MMs02370482
Type: Neutral
Formula: C18H15NO3
SMILES:   O=C/1c2c(CCC\C\1=C/c1ccccc1[N+](=O)[O-])cccc2
InChI:   InChI=1/C18H15NO3/c20-18-15(9-5-8-13-6-1-3-10-16(13)18)12-14-7-2-4-11-17(14)19(21)22/h1-4,6-7,10-12H,5,8-9H2/b15-12-

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Potential Energy
Epot(MMFF94)=126.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.322 g/mol  logS: -5.65779  SlogP: 4.19737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568351  Sterimol/B1: 2.46831  Sterimol/B2: 3.05885  Sterimol/B3: 4.2747
  Sterimol/B4: 7.05791  Sterimol/L: 13.1036 
 
 Surface and Volume Properties
  Accessible surface: 483.316  Positive charged surface: 238.208  Negative charged surface: 245.108  Volume: 275
  Hydrophobic surface: 384.788  Hydrophilic surface: 98.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.