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PUBCHEM-ZINC05887406

 MMsINC code: MMs03429745
Type: Neutral
Formula: C20H35N3O6
SMILES:   O=C1N(CCCC=C1NC(=O)C(C(CCCO)C(=O)NO)CC(C)C)CCOC
InChI:   InChI=1/C20H35N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h8,14-16,24,28H,4-7,9-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=137.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.515 g/mol  logS: -2.44501  SlogP: 0.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10277  Sterimol/B1: 2.71845  Sterimol/B2: 3.83197  Sterimol/B3: 4.86572
  Sterimol/B4: 9.13429  Sterimol/L: 16.0656 
 
 Surface and Volume Properties
  Accessible surface: 703.858  Positive charged surface: 550.498  Negative charged surface: 153.36  Volume: 404.5
  Hydrophobic surface: 481.002  Hydrophilic surface: 222.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.