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PUBCHEM-ZINC05415232

 MMsINC code: MMs03261748
Type: Neutral
Formula: C18H25NO6
SMILES:   o1nc(c2c1CC(C)(C)C(C(OC)=O)C2=O)CCCCCC(OC)=O
InChI:   InChI=1/C18H25NO6/c1-18(2)10-12-14(16(21)15(18)17(22)24-4)11(19-25-12)8-6-5-7-9-13(20)23-3/h15H,5-10H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.5249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.399 g/mol  logS: -3.46659  SlogP: 2.50464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723136  Sterimol/B1: 2.35743  Sterimol/B2: 3.2186  Sterimol/B3: 5.19546
  Sterimol/B4: 8.05269  Sterimol/L: 18.6838 
 
 Surface and Volume Properties
  Accessible surface: 632.703  Positive charged surface: 461.368  Negative charged surface: 171.336  Volume: 332.75
  Hydrophobic surface: 485.664  Hydrophilic surface: 147.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.