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AURORAFEINCHEMIE-ZINC04029146

 MMsINC code: MMs00463290
Type: Neutral
Formula: C24H41NO3
SMILES:   O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)N1CCCC1
InChI:   InChI=1/C24H41NO3/c1-2-3-6-11-21(26)16-14-20-15-17-23(27)22(20)12-7-4-5-8-13-24(28)25-18-9-10-19-25/h14,16,20-22,26H,2-13,15,17-19H2,1H3/b16-14+/t20-,21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=40.907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.596 g/mol  logS: -4.49538  SlogP: 5.0421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235481  Sterimol/B1: 2.46967  Sterimol/B2: 3.28301  Sterimol/B3: 4.06828
  Sterimol/B4: 9.19844  Sterimol/L: 26.0824 
 
 Surface and Volume Properties
  Accessible surface: 812.268  Positive charged surface: 637.435  Negative charged surface: 174.833  Volume: 430.125
  Hydrophobic surface: 675.802  Hydrophilic surface: 136.466
 
 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.