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PUBCHEM-ZINC05752207

 MMsINC code: MMs03371440
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-/m0/s1

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Potential Energy
Epot(MMFF94)=145.582 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: 0.161832  Sterimol/B1: 3.49124  Sterimol/B2: 4.12038  Sterimol/B3: 4.46215
  Sterimol/B4: 6.97876  Sterimol/L: 13.1901 
 
 Surface and Volume Properties
  Accessible surface: 521.724  Positive charged surface: 353.986  Negative charged surface: 167.737  Volume: 324.125
  Hydrophobic surface: 364.479  Hydrophilic surface: 157.245
 
 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


MMs03371441
PUBCHEM-ZINC05752207