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IFLAB-ZINC05258105

 MMsINC code: MMs02087201
Type: Neutral
Formula: C15H22N2O4
SMILES:   OC(CNC(CC(=O)Nc1ccc(cc1C)C)C(O)=O)C
InChI:   InChI=1/C15H22N2O4/c1-9-4-5-12(10(2)6-9)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)=72.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -1.99073  SlogP: 1.05564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086132  Sterimol/B1: 3.01312  Sterimol/B2: 3.19591  Sterimol/B3: 4.33866
  Sterimol/B4: 7.30011  Sterimol/L: 15.0595 
 
 Surface and Volume Properties
  Accessible surface: 571.013  Positive charged surface: 379.603  Negative charged surface: 191.41  Volume: 289.25
  Hydrophobic surface: 392.328  Hydrophilic surface: 178.685
 
 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.