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AURORAFEINCHEMIE-ZINC04090586

 MMsINC code: MMs00468585
Type: Ionized
Formula: C16H17N2O4-
SMILES:   OC1CC(N(C1)C(=O)CCc1c2c([nH]c1)cccc2)C(=O)[O-]
InChI:   InChI=1/C16H18N2O4/c19-11-7-14(16(21)22)18(9-11)15(20)6-5-10-8-17-13-4-2-1-3-12(10)13/h1-4,8,11,14,17,19H,5-7,9H2,(H,21,22)/p-1/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.322 g/mol  logS: -2.06267  SlogP: -0.18783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103141  Sterimol/B1: 2.30742  Sterimol/B2: 2.48083  Sterimol/B3: 5.11803
  Sterimol/B4: 5.8872  Sterimol/L: 15.1697 
 
 Surface and Volume Properties
  Accessible surface: 538.578  Positive charged surface: 321.524  Negative charged surface: 212.684  Volume: 281.125
  Hydrophobic surface: 334.435  Hydrophilic surface: 204.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00468584
AURORAFEINCHEMIE-ZINC04090586