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IFLAB-ZINC05258154

 MMsINC code: MMs02087256
Type: Neutral
Formula: C15H22N2O4
SMILES:   OC(CNC(CC(=O)Nc1cc(cc(c1)C)C)C(O)=O)C
InChI:   InChI=1/C15H22N2O4/c1-9-4-10(2)6-12(5-9)17-14(19)7-13(15(20)21)16-8-11(3)18/h4-6,11,13,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t11-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -2.30418  SlogP: 1.05564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372905  Sterimol/B1: 2.61642  Sterimol/B2: 3.6437  Sterimol/B3: 4.93872
  Sterimol/B4: 5.9125  Sterimol/L: 15.1861 
 
 Surface and Volume Properties
  Accessible surface: 567.215  Positive charged surface: 380.797  Negative charged surface: 186.418  Volume: 288.75
  Hydrophobic surface: 377.911  Hydrophilic surface: 189.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: no related molecules available.