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PUBCHEM-ZINC06260349

 MMsINC code: MMs03644853
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CC2N(CCC2)C(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(CO)C
InChI:   InChI=1/C20H32N2O5/c1-15(13-23)21-18(24)12-16-8-5-3-2-4-6-10-19(25)27-14-17-9-7-11-22(17)20(16)26/h3,5,15-17,23H,2,4,6-14H2,1H3,(H,21,24)/b5-3+/t15-,16-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=83.4588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -1.88417  SlogP: 1.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142166  Sterimol/B1: 4.19751  Sterimol/B2: 4.38636  Sterimol/B3: 4.53445
  Sterimol/B4: 8.27257  Sterimol/L: 15.5518 
 
 Surface and Volume Properties
  Accessible surface: 630.83  Positive charged surface: 477.236  Negative charged surface: 153.594  Volume: 375.75
  Hydrophobic surface: 468.921  Hydrophilic surface: 161.909
 
 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.