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FDA-ZINC00000507

 MMsINC code: MMs01724785
Type: Ionized
Formula: C12H19N2O4+
SMILES:   O(C)c1ccc(OC)cc1C(O)CNC(=O)C[NH3+]
InChI:   InChI=1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -1.0962  SlogP: -0.8092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521293  Sterimol/B1: 2.48377  Sterimol/B2: 2.76096  Sterimol/B3: 4.08325
  Sterimol/B4: 7.72181  Sterimol/L: 15.9252 
 
 Surface and Volume Properties
  Accessible surface: 510.998  Positive charged surface: 416.828  Negative charged surface: 94.1695  Volume: 250.125
  Hydrophobic surface: 337.511  Hydrophilic surface: 173.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01724784
FDA-ZINC00000507