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ENAMINE-ZINC03243003

 MMsINC code: MMs01325968
Type: Neutral
Formula: C16H22N2O4
SMILES:   O1CCCC1CNC(=O)COC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H22N2O4/c1-18(2)13-7-5-12(6-8-13)16(20)22-11-15(19)17-10-14-4-3-9-21-14/h5-8,14H,3-4,9-11H2,1-2H3,(H,17,19)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -2.56161  SlogP: 1.2046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156294  Sterimol/B1: 3.12675  Sterimol/B2: 3.31781  Sterimol/B3: 4.07107
  Sterimol/B4: 4.34848  Sterimol/L: 20.4161 
 
 Surface and Volume Properties
  Accessible surface: 597.531  Positive charged surface: 453.472  Negative charged surface: 144.058  Volume: 299.5
  Hydrophobic surface: 500.672  Hydrophilic surface: 96.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.