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MDPI-ZINC03848636

 MMsINC code: MMs02181907
Type: Neutral
Formula: C14H11NO3
SMILES:   O=C(C)c1ccc(cc1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H11NO3/c1-10(16)11-5-7-12(8-6-11)13-3-2-4-14(9-13)15(17)18/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.246 g/mol  logS: -4.91376  SlogP: 3.4644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045625  Sterimol/B1: 2.37486  Sterimol/B2: 2.37525  Sterimol/B3: 3.95208
  Sterimol/B4: 5.01578  Sterimol/L: 14.8963 
 
 Surface and Volume Properties
  Accessible surface: 450.062  Positive charged surface: 180.06  Negative charged surface: 258.931  Volume: 224
  Hydrophobic surface: 327.061  Hydrophilic surface: 123.001
 
 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.