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NCID-ZINC01723138

 MMsINC code: MMs02347453
Type: Ionized
Formula: C13H14NO2-
SMILES:   O=C([O-])c1ccc(N(CC=C)CC=C)cc1
InChI:   InChI=1/C13H15NO2/c1-3-9-14(10-4-2)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2,9-10H2,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.26 g/mol  logS: -2.5346  SlogP: 1.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104694  Sterimol/B1: 2.18245  Sterimol/B2: 2.63237  Sterimol/B3: 3.40962
  Sterimol/B4: 9.14591  Sterimol/L: 11.4583 
 
 Surface and Volume Properties
  Accessible surface: 453  Positive charged surface: 240.026  Negative charged surface: 212.974  Volume: 223.125
  Hydrophobic surface: 266.812  Hydrophilic surface: 186.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02347452
NCID-ZINC01723138