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PUBCHEM-ZINC06692995

 MMsINC code: MMs03840698
Type: Neutral
Formula: C21H34N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCC1=O)CC(=O)N1CCCC1CO)C(C)(C)C
InChI:   InChI=1/C21H34N2O5/c1-21(2,3)17-14-28-19(26)10-6-4-5-8-15(20(27)22-17)12-18(25)23-11-7-9-16(23)13-24/h4-5,15-17,24H,6-14H2,1-3H3,(H,22,27)/b5-4-/t15-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=108.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.512 g/mol  logS: -1.45904  SlogP: 1.7902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171652  Sterimol/B1: 2.18446  Sterimol/B2: 3.99295  Sterimol/B3: 6.14732
  Sterimol/B4: 8.17636  Sterimol/L: 13.8189 
 
 Surface and Volume Properties
  Accessible surface: 596.353  Positive charged surface: 449.083  Negative charged surface: 147.271  Volume: 389.25
  Hydrophobic surface: 445.193  Hydrophilic surface: 151.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.