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ANALYTICONDISCOVERY-ZINC03838502

 MMsINC code: MMs00025947
Type: Neutral
Formula: C20H37N3O7
SMILES:   OC1C(NC(=O)C(NC)CC(C)C)CC(O)(CC1O)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C20H37N3O7/c1-10(2)7-12(21-5)17(26)22-13-8-20(29,9-14(24)16(13)25)19(28)23-15(11(3)4)18(27)30-6/h10-16,21,24-25,29H,7-9H2,1-6H3,(H,22,26)(H,23,28)/t12-,13-,14+,15+,16+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=125.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.53 g/mol  logS: -2.34572  SlogP: -1.3342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637794  Sterimol/B1: 2.32493  Sterimol/B2: 5.38892  Sterimol/B3: 5.85339
  Sterimol/B4: 6.58525  Sterimol/L: 20.8953 
 
 Surface and Volume Properties
  Accessible surface: 740.802  Positive charged surface: 570.11  Negative charged surface: 170.693  Volume: 418.25
  Hydrophobic surface: 468.035  Hydrophilic surface: 272.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.