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PUBCHEM-ZINC06523803

 MMsINC code: MMs03781858
Type: Neutral
Formula: C16H19NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2NC(CC2)C1C(OC)=O
InChI:   InChI=1/C16H19NO4/c1-20-16(19)14-12-8-7-11(17-12)9-13(14)21-15(18)10-5-3-2-4-6-10/h2-6,11-14,17H,7-9H2,1H3/t11-,12+,13+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -2.60119  SlogP: 1.5255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249058  Sterimol/B1: 2.2256  Sterimol/B2: 3.92721  Sterimol/B3: 4.24529
  Sterimol/B4: 8.92428  Sterimol/L: 12.543 
 
 Surface and Volume Properties
  Accessible surface: 498.714  Positive charged surface: 344.393  Negative charged surface: 154.32  Volume: 275.625
  Hydrophobic surface: 415.953  Hydrophilic surface: 82.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03781859
PUBCHEM-ZINC06523803