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APOLLO-ZINC04289062

 MMsINC code: MMs00058603
Type: Neutral
Formula: C16H13NO3
SMILES:   O=C(\C=C\c1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C16H13NO3/c1-12-5-8-14(9-6-12)16(18)10-7-13-3-2-4-15(11-13)17(19)20/h2-11H,1H3/b10-7+

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Potential Energy
Epot(MMFF94)=85.0982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.284 g/mol  logS: -5.22766  SlogP: 3.79932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00260213  Sterimol/B1: 2.10305  Sterimol/B2: 2.51218  Sterimol/B3: 3.5633
  Sterimol/B4: 5.31117  Sterimol/L: 17.5803 
 
 Surface and Volume Properties
  Accessible surface: 506.822  Positive charged surface: 215.934  Negative charged surface: 290.888  Volume: 258.375
  Hydrophobic surface: 389.8  Hydrophilic surface: 117.022
 
 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.