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ENAMINE-ZINC03313528

 MMsINC code: MMs01365424
Type: Neutral
Formula: C11H14N2O4
SMILES:   O(CCC)c1ccc(NC(=O)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O4/c1-3-6-17-11-5-4-9(12-8(2)14)7-10(11)13(15)16/h4-5,7H,3,6H2,1-2H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.243 g/mol  logS: -2.96392  SlogP: 2.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200065  Sterimol/B1: 2.20825  Sterimol/B2: 2.45899  Sterimol/B3: 2.64638
  Sterimol/B4: 7.21593  Sterimol/L: 15.2444 
 
 Surface and Volume Properties
  Accessible surface: 466.877  Positive charged surface: 277.006  Negative charged surface: 189.871  Volume: 219.25
  Hydrophobic surface: 313.556  Hydrophilic surface: 153.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.