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ENAMINE-ZINC03884586

 MMsINC code: MMs01526687
Type: Ionized
Formula: C14H17N2O4-
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(N2CC(CC(C2)C)C)cc1
InChI:   InChI=1/C14H18N2O4/c1-9-5-10(2)8-15(7-9)12-4-3-11(14(17)18)6-13(12)16(19)20/h3-4,6,9-10H,5,7-8H2,1-2H3,(H,17,18)/p-1/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.3 g/mol  logS: -3.49006  SlogP: 1.4406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126447  Sterimol/B1: 2.40372  Sterimol/B2: 2.7746  Sterimol/B3: 4.94593
  Sterimol/B4: 7.08917  Sterimol/L: 13.3617 
 
 Surface and Volume Properties
  Accessible surface: 483.779  Positive charged surface: 267.539  Negative charged surface: 216.239  Volume: 258.625
  Hydrophobic surface: 287.297  Hydrophilic surface: 196.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01526686
ENAMINE-ZINC03884586