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AURORAFEINCHEMIE-ZINC04029085

 MMsINC code: MMs00463271
Type: Neutral
Formula: C26H45NO4
SMILES:   O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)N1CCCCC1CO
InChI:   InChI=1/C26H45NO4/c1-2-3-6-12-23(29)17-15-21-16-18-25(30)24(21)13-7-4-5-8-14-26(31)27-19-10-9-11-22(27)20-28/h15,17,21-24,28-29H,2-14,16,18-20H2,1H3/b17-15+/t21-,22-,23-,24+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.649 g/mol  logS: -4.49461  SlogP: 4.7931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031824  Sterimol/B1: 2.28838  Sterimol/B2: 3.89034  Sterimol/B3: 4.8349
  Sterimol/B4: 9.74722  Sterimol/L: 25.8243 
 
 Surface and Volume Properties
  Accessible surface: 847.043  Positive charged surface: 679.046  Negative charged surface: 167.997  Volume: 470.75
  Hydrophobic surface: 690.013  Hydrophilic surface: 157.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.