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AURORAFEINCHEMIE-ZINC04090586

 MMsINC code: MMs00468584
Type: Neutral
Formula: C16H18N2O4
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)/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -1.80222  SlogP: 1.14687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875165  Sterimol/B1: 2.23751  Sterimol/B2: 2.89385  Sterimol/B3: 4.82419
  Sterimol/B4: 5.83353  Sterimol/L: 15.2382 
 
 Surface and Volume Properties
  Accessible surface: 544.682  Positive charged surface: 346.579  Negative charged surface: 193.384  Volume: 283
  Hydrophobic surface: 338.553  Hydrophilic surface: 206.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00468585
AURORAFEINCHEMIE-ZINC04090586