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PUBCHEM-ZINC02020729

 MMsINC code: MMs02856024
Type: Neutral
Formula: C17H26N2O4
SMILES:   O1CCN(CC1)CC(O)COC(=O)c1ccc(NCCC)cc1
InChI:   InChI=1/C17H26N2O4/c1-2-7-18-15-5-3-14(4-6-15)17(21)23-13-16(20)12-19-8-10-22-11-9-19/h3-6,16,18,20H,2,7-13H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.405 g/mol  logS: -2.07888  SlogP: 1.3584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212723  Sterimol/B1: 2.13965  Sterimol/B2: 3.3512  Sterimol/B3: 3.55883
  Sterimol/B4: 7.5854  Sterimol/L: 20.7224 
 
 Surface and Volume Properties
  Accessible surface: 634.873  Positive charged surface: 479.19  Negative charged surface: 155.683  Volume: 323.375
  Hydrophobic surface: 498.862  Hydrophilic surface: 136.011
 
 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


MMs02856025
PUBCHEM-ZINC02020729