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IFLAB-ZINC00407920

 MMsINC code: MMs01978495
Type: Ionized
Formula: C13H15N2O3+
SMILES:   Oc1cc(O)c(cc1C(=O)Cc1[nH+]c[nH]c1)CC
InChI:   InChI=1/C13H14N2O3/c1-2-8-3-10(13(18)5-11(8)16)12(17)4-9-6-14-7-15-9/h3,5-7,16,18H,2,4H2,1H3,(H,14,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.274 g/mol  logS: -2.2037  SlogP: 1.22774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428393  Sterimol/B1: 2.12614  Sterimol/B2: 2.35325  Sterimol/B3: 3.49416
  Sterimol/B4: 6.95731  Sterimol/L: 13.9123 
 
 Surface and Volume Properties
  Accessible surface: 466.019  Positive charged surface: 348.371  Negative charged surface: 117.648  Volume: 233.5
  Hydrophobic surface: 245.839  Hydrophilic surface: 220.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs01978494
IFLAB-ZINC00407920