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PUBCHEM-ZINC06358657

 MMsINC code: MMs03685075
Type: Neutral
Formula: C20H32N2O5
SMILES:   O1CC(NC(=O)C(C\C=C/CCC1=O)CC(=O)N1CCCC1CO)C(C)C
InChI:   InChI=1/C20H32N2O5/c1-14(2)17-13-27-19(25)9-5-3-4-7-15(20(26)21-17)11-18(24)22-10-6-8-16(22)12-23/h3-4,14-17,23H,5-13H2,1-2H3,(H,21,26)/b4-3-/t15-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=89.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.485 g/mol  logS: -1.25727  SlogP: 1.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14797  Sterimol/B1: 2.97283  Sterimol/B2: 3.357  Sterimol/B3: 4.49288
  Sterimol/B4: 9.2766  Sterimol/L: 13.8323 
 
 Surface and Volume Properties
  Accessible surface: 588.283  Positive charged surface: 443.987  Negative charged surface: 144.297  Volume: 373.75
  Hydrophobic surface: 442.375  Hydrophilic surface: 145.908
 
 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.