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NCID-ZINC04566589

 MMsINC code: MMs02391411
Type: Neutral
Formula: C15H11NO3
SMILES:   O=C(\C=C/c1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H11NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-11H/b10-9-

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Potential Energy
Epot(MMFF94)=99.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.257 g/mol  logS: -4.75374  SlogP: 3.4909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468134  Sterimol/B1: 3.06889  Sterimol/B2: 3.22944  Sterimol/B3: 3.49014
  Sterimol/B4: 5.96078  Sterimol/L: 14.0997 
 
 Surface and Volume Properties
  Accessible surface: 468.953  Positive charged surface: 211.277  Negative charged surface: 257.676  Volume: 239.25
  Hydrophobic surface: 372.924  Hydrophilic surface: 96.029
 
 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.