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PUBCHEM-ZINC06293111

 MMsINC code: MMs03660580
Type: Neutral
Formula: C17H28N4O5
SMILES:   OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NCCC(=O)N
InChI:   InChI=1/C17H28N4O5/c18-14(23)6-7-19-16(25)10-8-12(15(24)13(22)9-10)21-17(26)20-11-4-2-1-3-5-11/h8,11-13,15,22,24H,1-7,9H2,(H2,18,23)(H,19,25)(H2,20,21,26)/t12-,13+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=2.53755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.434 g/mol  logS: -1.54961  SlogP: -0.9696  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335281  Sterimol/B1: 3.30898  Sterimol/B2: 3.60495  Sterimol/B3: 4.0257
  Sterimol/B4: 7.38386  Sterimol/L: 20.4249 
 
 Surface and Volume Properties
  Accessible surface: 660.026  Positive charged surface: 494.197  Negative charged surface: 165.829  Volume: 346.375
  Hydrophobic surface: 365.158  Hydrophilic surface: 294.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.