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AURORAFEINCHEMIE-ZINC04028011

 MMsINC code: MMs00462545
Type: Neutral
Formula: C27H47NO3
SMILES:   O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)N1CC(CCC1)(C)C
InChI:   InChI=1/C27H47NO3/c1-4-5-8-12-23(29)17-15-22-16-18-25(30)24(22)13-9-6-7-10-14-26(31)28-20-11-19-27(2,3)21-28/h15,17,22-24,29H,4-14,16,18-21H2,1-3H3/b17-15+/t22-,23-,24+/m0/s1

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Potential Energy
Epot(MMFF94)=56.4833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.677 g/mol  logS: -5.10069  SlogP: 6.0683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239315  Sterimol/B1: 2.27836  Sterimol/B2: 3.22367  Sterimol/B3: 4.76242
  Sterimol/B4: 10.021  Sterimol/L: 26.5702 
 
 Surface and Volume Properties
  Accessible surface: 865.899  Positive charged surface: 667.762  Negative charged surface: 198.137  Volume: 482.25
  Hydrophobic surface: 702.295  Hydrophilic surface: 163.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.