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PUBCHEM-ZINC06207025

 MMsINC code: MMs03614754
Type: Neutral
Formula: C17H31NO5
SMILES:   O1C(OCC)C(CCCO)C(C=C1C(=O)NCCOC)C(C)C
InChI:   InChI=1/C17H31NO5/c1-5-22-17-13(7-6-9-19)14(12(2)3)11-15(23-17)16(20)18-8-10-21-4/h11-14,17,19H,5-10H2,1-4H3,(H,18,20)/t13-,14+,17+/m1/s1

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Potential Energy
Epot(MMFF94)=66.3772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.437 g/mol  logS: -2.70231  SlogP: 1.6866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200348  Sterimol/B1: 1.969  Sterimol/B2: 2.67573  Sterimol/B3: 6.83172
  Sterimol/B4: 9.25008  Sterimol/L: 15.3917 
 
 Surface and Volume Properties
  Accessible surface: 639.144  Positive charged surface: 516.091  Negative charged surface: 123.052  Volume: 337.125
  Hydrophobic surface: 467.611  Hydrophilic surface: 171.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.