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NCID-ZINC05741830

 MMsINC code: MMs02493039
Type: Neutral
Formula: C17H32N2O5
SMILES:   O1C(COC1(C)C)C1OC2OC(OC2C1NCCCN(C)C)(C)C
InChI:   InChI=1/C17H32N2O5/c1-16(2)20-10-11(22-16)13-12(18-8-7-9-19(5)6)14-15(21-13)24-17(3,4)23-14/h11-15,18H,7-10H2,1-6H3/t11-,12+,13-,14-,15+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.452 g/mol  logS: -1.91835  SlogP: 0.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910849  Sterimol/B1: 2.18695  Sterimol/B2: 2.5022  Sterimol/B3: 4.81424
  Sterimol/B4: 10.8079  Sterimol/L: 15.1275 
 
 Surface and Volume Properties
  Accessible surface: 633.201  Positive charged surface: 511.589  Negative charged surface: 121.612  Volume: 348
  Hydrophobic surface: 495.878  Hydrophilic surface: 137.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs02493040
NCID-ZINC05741830