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ENAMINE-ZINC03888868

 MMsINC code: MMs01529908
Type: Neutral
Formula: C10H12N2O4
SMILES:   OC(=O)CCCNc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H12N2O4/c13-10(14)6-3-7-11-8-4-1-2-5-9(8)12(15)16/h1-2,4-5,11H,3,6-7H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=49.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.216 g/mol  logS: -2.0511  SlogP: 1.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018317  Sterimol/B1: 2.44479  Sterimol/B2: 2.48711  Sterimol/B3: 2.54999
  Sterimol/B4: 6.75188  Sterimol/L: 14.5867 
 
 Surface and Volume Properties
  Accessible surface: 437.448  Positive charged surface: 236.288  Negative charged surface: 201.16  Volume: 199.75
  Hydrophobic surface: 251.351  Hydrophilic surface: 186.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs01529909
ENAMINE-ZINC03888868