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PUBCHEM-ZINC06692993

 MMsINC code: MMs03840696
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)=290.068 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: 0.105531  Sterimol/B1: 2.51871  Sterimol/B2: 4.5571  Sterimol/B3: 5.12889
  Sterimol/B4: 6.33832  Sterimol/L: 15.8634 
 
 Surface and Volume Properties
  Accessible surface: 596.939  Positive charged surface: 475.611  Negative charged surface: 121.328  Volume: 384
  Hydrophobic surface: 471.648  Hydrophilic surface: 125.291
 
 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.