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PUBCHEM-ZINC05311788

 MMsINC code: MMs03237392
Type: Ionized
Formula: C12H14NO3-
SMILES:   O=C(C(=O)[O-])c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C12H15NO3/c1-3-13(4-2)10-7-5-9(6-8-10)11(14)12(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.248 g/mol  logS: -2.52791  SlogP: 0.4654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694752  Sterimol/B1: 2.30635  Sterimol/B2: 2.3857  Sterimol/B3: 3.85021
  Sterimol/B4: 6.52477  Sterimol/L: 12.7193 
 
 Surface and Volume Properties
  Accessible surface: 432.559  Positive charged surface: 242.531  Negative charged surface: 190.028  Volume: 217.625
  Hydrophobic surface: 251.373  Hydrophilic surface: 181.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03237391
PUBCHEM-ZINC05311788