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PUBCHEM-ZINC06794698

 MMsINC code: MMs03862405
Type: Neutral
Formula: C20H32N2O5
SMILES:   O(C(=O)CCC=C)CC(NC(=O)C(CC=C)CC(=O)N1CCCC1CO)C
InChI:   InChI=1/C20H32N2O5/c1-4-6-10-19(25)27-14-15(3)21-20(26)16(8-5-2)12-18(24)22-11-7-9-17(22)13-23/h4-5,15-17,23H,1-2,6-14H2,3H3,(H,21,26)/t15-,16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=52.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -2.44533  SlogP: 1.5662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0842546  Sterimol/B1: 2.08791  Sterimol/B2: 2.71937  Sterimol/B3: 7.24671
  Sterimol/B4: 8.6367  Sterimol/L: 20.1611 
 
 Surface and Volume Properties
  Accessible surface: 735.495  Positive charged surface: 527.607  Negative charged surface: 207.888  Volume: 389
  Hydrophobic surface: 507.075  Hydrophilic surface: 228.42
 
 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.