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PUBCHEM-ZINC03748248

 MMsINC code: MMs03068760
Type: Ionized
Formula: C16H19N2O3-
SMILES:   O(CC)c1ccc(cc1-c1n[nH]c(c1)C(=O)[O-])C(CC)C
InChI:   InChI=1/C16H20N2O3/c1-4-10(3)11-6-7-15(21-5-2)12(8-11)13-9-14(16(19)20)18-17-13/h6-10H,4-5H2,1-3H3,(H,17,18)(H,19,20)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.339 g/mol  logS: -4.99604  SlogP: 2.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746421  Sterimol/B1: 2.4991  Sterimol/B2: 4.4614  Sterimol/B3: 5.46884
  Sterimol/B4: 6.12486  Sterimol/L: 14.2231 
 
 Surface and Volume Properties
  Accessible surface: 545.555  Positive charged surface: 340.371  Negative charged surface: 205.185  Volume: 285
  Hydrophobic surface: 336.618  Hydrophilic surface: 208.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03068759
PUBCHEM-ZINC03748248