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PUBCHEM-ZINC05887411

 MMsINC code: MMs03429751
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+/m0/s1

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Potential Energy
Epot(MMFF94)=137.646 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: 0.167067  Sterimol/B1: 3.14848  Sterimol/B2: 3.99431  Sterimol/B3: 5.25404
  Sterimol/B4: 8.43412  Sterimol/L: 16.9365 
 
 Surface and Volume Properties
  Accessible surface: 708.658  Positive charged surface: 553.081  Negative charged surface: 155.577  Volume: 402
  Hydrophobic surface: 479.585  Hydrophilic surface: 229.073
 
 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.