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CHEMBLOCK-ZINC00036226

 MMsINC code: MMs00487360
Type: Ionized
Formula: C14H17N2O3+
SMILES:   O=C1/C(=C(\O)/C)/C(N(CC[NH3+])C1=O)c1ccccc1
InChI:   InChI=1/C14H16N2O3/c1-9(17)11-12(10-5-3-2-4-6-10)16(8-7-15)14(19)13(11)18/h2-6,12,17H,7-8,15H2,1H3/p+1/b11-9+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.301 g/mol  logS: -1.76903  SlogP: 0.3084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.180087  Sterimol/B1: 3.78081  Sterimol/B2: 4.03483  Sterimol/B3: 4.40817
  Sterimol/B4: 6.65554  Sterimol/L: 12.7858 
 
 Surface and Volume Properties
  Accessible surface: 478.533  Positive charged surface: 310.116  Negative charged surface: 168.417  Volume: 253.875
  Hydrophobic surface: 296.445  Hydrophilic surface: 182.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs00487353
CHEMBLOCK-ZINC00036226