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PUBCHEM-ZINC06361336

 MMsINC code: MMs03686871
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC1(CCCC1)CO
InChI:   InChI=1/C20H32N2O5/c23-15-20(10-6-7-11-20)22-17(24)14-16-8-4-2-1-3-5-9-18(25)27-13-12-21-19(16)26/h2,4,16,23H,1,3,5-15H2,(H,21,26)(H,22,24)/b4-2+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=74.4855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -2.06649  SlogP: 1.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138181  Sterimol/B1: 2.55244  Sterimol/B2: 4.18338  Sterimol/B3: 4.77266
  Sterimol/B4: 8.51123  Sterimol/L: 14.8817 
 
 Surface and Volume Properties
  Accessible surface: 626.456  Positive charged surface: 479.213  Negative charged surface: 147.243  Volume: 376.75
  Hydrophobic surface: 478.241  Hydrophilic surface: 148.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.