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ANALYTICONDISCOVERY-ZINC03838527

 MMsINC code: MMs00025969
Type: Neutral
Formula: C17H29N3O6
SMILES:   OC1C(NC(=O)C(NC)C)C=C(CC1O)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C17H29N3O6/c1-8(2)13(17(25)26-5)20-16(24)10-6-11(14(22)12(21)7-10)19-15(23)9(3)18-4/h6,8-9,11-14,18,21-22H,7H2,1-5H3,(H,19,23)(H,20,24)/t9-,11+,12+,13+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=84.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.434 g/mol  logS: -1.30984  SlogP: -1.5552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742057  Sterimol/B1: 2.1141  Sterimol/B2: 3.57144  Sterimol/B3: 5.35483
  Sterimol/B4: 7.27858  Sterimol/L: 18.7773 
 
 Surface and Volume Properties
  Accessible surface: 650.475  Positive charged surface: 487.325  Negative charged surface: 163.15  Volume: 353.625
  Hydrophobic surface: 394.359  Hydrophilic surface: 256.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.