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ENAMINE-ZINC06567048

 MMsINC code: MMs01676018
Type: Neutral
Formula: C16H22N2O4
SMILES:   Oc1ncc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C16H22N2O4/c1-10-4-3-5-13(11(10)2)18-15(20)9-22-16(21)12-6-7-14(19)17-8-12/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,17,19)(H,18,20)/t10-,11-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.81848  SlogP: 1.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595089  Sterimol/B1: 2.31653  Sterimol/B2: 3.19905  Sterimol/B3: 4.74103
  Sterimol/B4: 5.38681  Sterimol/L: 17.5621 
 
 Surface and Volume Properties
  Accessible surface: 563.912  Positive charged surface: 384.464  Negative charged surface: 179.448  Volume: 294.125
  Hydrophobic surface: 368.684  Hydrophilic surface: 195.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.