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AURORAFEINCHEMIE-ZINC00540880

 MMsINC code: MMs00447498
Type: Neutral
Formula: C16H22N2O4
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)/t11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.26945  SlogP: 1.50107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174786  Sterimol/B1: 2.35076  Sterimol/B2: 2.96728  Sterimol/B3: 5.86877
  Sterimol/B4: 8.19109  Sterimol/L: 13.524 
 
 Surface and Volume Properties
  Accessible surface: 545.564  Positive charged surface: 357.395  Negative charged surface: 188.169  Volume: 296.75
  Hydrophobic surface: 386.478  Hydrophilic surface: 159.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00447499
AURORAFEINCHEMIE-ZINC00540880