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ENAMINE-ZINC03884584

 MMsINC code: MMs01526683
Type: Ionized
Formula: C13H15N2O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1
InChI:   InChI=1/C13H16N2O4/c1-9-3-2-6-14(8-9)11-5-4-10(13(16)17)7-12(11)15(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,17)/p-1/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.273 g/mol  logS: -3.28829  SlogP: 1.1946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118917  Sterimol/B1: 2.23652  Sterimol/B2: 2.83895  Sterimol/B3: 4.79354
  Sterimol/B4: 6.52553  Sterimol/L: 13.5029 
 
 Surface and Volume Properties
  Accessible surface: 454.106  Positive charged surface: 248.921  Negative charged surface: 205.184  Volume: 240.25
  Hydrophobic surface: 274.542  Hydrophilic surface: 179.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs01526682
ENAMINE-ZINC03884584