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PUBCHEM-ZINC02020849

 MMsINC code: MMs02856189
Type: Neutral
Formula: C18H28N2O4
SMILES:   O1CCN(CC1)CC(O)COC(=O)c1ccc(NCCCC)cc1
InChI:   InChI=1/C18H28N2O4/c1-2-3-8-19-16-6-4-15(5-7-16)18(22)24-14-17(21)13-20-9-11-23-12-10-20/h4-7,17,19,21H,2-3,8-14H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.432 g/mol  logS: -2.5941  SlogP: 1.7485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185981  Sterimol/B1: 2.72898  Sterimol/B2: 3.4547  Sterimol/B3: 3.45844
  Sterimol/B4: 7.37827  Sterimol/L: 21.7057 
 
 Surface and Volume Properties
  Accessible surface: 657.42  Positive charged surface: 504.879  Negative charged surface: 152.541  Volume: 341.625
  Hydrophobic surface: 522.545  Hydrophilic surface: 134.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02856190
PUBCHEM-ZINC02020849