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ANALYTICONDISCOVERY-ZINC03838816

 MMsINC code: MMs00026197
Type: Neutral
Formula: C15H25N3O5
SMILES:   OC1C(NC(=O)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
InChI:   InChI=1/C15H25N3O5/c1-7(2)4-11(14(16)22)18-15(23)9-5-10(17-8(3)19)13(21)12(20)6-9/h5,7,10-13,20-21H,4,6H2,1-3H3,(H2,16,22)(H,17,19)(H,18,23)/t10-,11-,12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -1.92211  SlogP: -1.4408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188037  Sterimol/B1: 2.78619  Sterimol/B2: 4.21384  Sterimol/B3: 4.86344
  Sterimol/B4: 6.39805  Sterimol/L: 14.6588 
 
 Surface and Volume Properties
  Accessible surface: 593.108  Positive charged surface: 392.663  Negative charged surface: 200.445  Volume: 311.875
  Hydrophobic surface: 285.933  Hydrophilic surface: 307.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.