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AURORAFEINCHEMIE-ZINC00540879

 MMsINC code: MMs00447497
Type: Ionized
Formula: C16H21N2O4-
SMILES:   O1C(CN(CC1C)C(=O)NC(Cc1ccccc1)C(=O)[O-])C
InChI:   InChI=1/C16H22N2O4/c1-11-9-18(10-12(2)22-11)16(21)17-14(15(19)20)8-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,17,21)(H,19,20)/p-1/t11-,12+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -2.5299  SlogP: 0.16637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143954  Sterimol/B1: 2.5785  Sterimol/B2: 2.76144  Sterimol/B3: 5.08824
  Sterimol/B4: 8.31636  Sterimol/L: 13.0027 
 
 Surface and Volume Properties
  Accessible surface: 555.247  Positive charged surface: 357.486  Negative charged surface: 197.761  Volume: 296.5
  Hydrophobic surface: 398.547  Hydrophilic surface: 156.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs00447496
AURORAFEINCHEMIE-ZINC00540879