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IFLAB-ZINC04568699

 MMsINC code: MMs02059282
Type: Neutral
Formula: C19H27N3O6
SMILES:   O1CCN(CC1)C(CNC(=O)C(=O)NCCCOC)c1cc2OCOc2cc1
InChI:   InChI=1/C19H27N3O6/c1-25-8-2-5-20-18(23)19(24)21-12-15(22-6-9-26-10-7-22)14-3-4-16-17(11-14)28-13-27-16/h3-4,11,15H,2,5-10,12-13H2,1H3,(H,20,23)(H,21,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.44 g/mol  logS: -2.19246  SlogP: 0.153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358429  Sterimol/B1: 3.51973  Sterimol/B2: 3.8561  Sterimol/B3: 5.49538
  Sterimol/B4: 8.10164  Sterimol/L: 20.5173 
 
 Surface and Volume Properties
  Accessible surface: 695.877  Positive charged surface: 558.494  Negative charged surface: 137.382  Volume: 368.125
  Hydrophobic surface: 524.29  Hydrophilic surface: 171.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules


MMs02059283
IFLAB-ZINC04568699