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PUBCHEM-ZINC06929555

 MMsINC code: MMs03905029
Type: Neutral
Formula: C21H34N2O5
SMILES:   O(C(=O)CCC=C)CC(NC(=O)C(CC=C)CC(=O)NC1(CCCC1)CO)C
InChI:   InChI=1/C21H34N2O5/c1-4-6-10-19(26)28-14-16(3)22-20(27)17(9-5-2)13-18(25)23-21(15-24)11-7-8-12-21/h4-5,16-17,24H,1-2,6-15H2,3H3,(H,22,27)(H,23,25)/t16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.512 g/mol  logS: -2.95486  SlogP: 2.0042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0790116  Sterimol/B1: 2.11822  Sterimol/B2: 3.00612  Sterimol/B3: 6.88733
  Sterimol/B4: 8.83588  Sterimol/L: 20.7989 
 
 Surface and Volume Properties
  Accessible surface: 756.78  Positive charged surface: 534.009  Negative charged surface: 222.77  Volume: 403.125
  Hydrophobic surface: 521.403  Hydrophilic surface: 235.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.