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CHEMBRIDGE-ZINC00458705

 MMsINC code: MMs00622106
Type: Neutral
Formula: C16H15NO3
SMILES:   O=C(c1ccc(cc1C)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C16H15NO3/c1-10-4-7-14(12(3)8-10)16(18)13-6-5-11(2)15(9-13)17(19)20/h4-9H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -5.35623  SlogP: 3.75106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11069  Sterimol/B1: 3.03623  Sterimol/B2: 3.13899  Sterimol/B3: 5.13712
  Sterimol/B4: 5.17849  Sterimol/L: 15.1237 
 
 Surface and Volume Properties
  Accessible surface: 488.046  Positive charged surface: 244.37  Negative charged surface: 243.676  Volume: 258.5
  Hydrophobic surface: 384.969  Hydrophilic surface: 103.077
 
 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.