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PUBCHEM-ZINC06293113

 MMsINC code: MMs03660582
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+/m0/s1

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Potential Energy
Epot(MMFF94)=4.34683 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: 0.0294724  Sterimol/B1: 3.30346  Sterimol/B2: 3.55713  Sterimol/B3: 3.9663
  Sterimol/B4: 7.41533  Sterimol/L: 20.4253 
 
 Surface and Volume Properties
  Accessible surface: 658.177  Positive charged surface: 488.955  Negative charged surface: 169.222  Volume: 344.375
  Hydrophobic surface: 355.936  Hydrophilic surface: 302.241
 
 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.