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PUBCHEM-ZINC04098669

 MMsINC code: MMs03091156
Type: Neutral
Formula: C18H25NO6
SMILES:   O1C2(CC(C)C(O)(C)C(OCC=3C4N(CCC4OC2=O)CC=3)=O)C1C
InChI:   InChI=1/C18H25NO6/c1-10-8-18(11(2)25-18)16(21)24-13-5-7-19-6-4-12(14(13)19)9-23-15(20)17(10,3)22/h4,10-11,13-14,22H,5-9H2,1-3H3/t10-,11+,13-,14-,17-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=170.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.399 g/mol  logS: -2.81714  SlogP: 0.404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198633  Sterimol/B1: 2.2947  Sterimol/B2: 4.93611  Sterimol/B3: 5.43708
  Sterimol/B4: 5.60984  Sterimol/L: 12.701 
 
 Surface and Volume Properties
  Accessible surface: 508.821  Positive charged surface: 347.588  Negative charged surface: 161.234  Volume: 323.25
  Hydrophobic surface: 341.775  Hydrophilic surface: 167.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs03091157
PUBCHEM-ZINC04098669