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NCID-ZINC05182226

 MMsINC code: MMs02446747
Type: Neutral
Formula: C18H29NO7
SMILES:   O1C2C3N(CC(O)C3COC(=O)C(O)(C)C(O)(C)C(C(C)C)C1=O)CC2
InChI:   InChI=1/C18H29NO7/c1-9(2)13-15(21)26-12-5-6-19-7-11(20)10(14(12)19)8-25-16(22)18(4,24)17(13,3)23/h9-14,20,23-24H,5-8H2,1-4H3/t10-,11+,12+,13+,14+,17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=234.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.43 g/mol  logS: -2.19032  SlogP: -0.7058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258056  Sterimol/B1: 2.70547  Sterimol/B2: 3.75623  Sterimol/B3: 5.18751
  Sterimol/B4: 7.66227  Sterimol/L: 12.4018 
 
 Surface and Volume Properties
  Accessible surface: 520.197  Positive charged surface: 364.946  Negative charged surface: 155.25  Volume: 331.5
  Hydrophobic surface: 299.532  Hydrophilic surface: 220.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02446748
NCID-ZINC05182226