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AURORAFEINCHEMIE-ZINC04062709

 MMsINC code: MMs00465050
Type: Neutral
Formula: C24H27NO5
SMILES:   O1c2cc(ccc2OC1)C1N(CCC2(O)C1CCCC2)C(=O)c1ccccc1OC
InChI:   InChI=1/C24H27NO5/c1-28-19-8-3-2-6-17(19)23(26)25-13-12-24(27)11-5-4-7-18(24)22(25)16-9-10-20-21(14-16)30-15-29-20/h2-3,6,8-10,14,18,22,27H,4-5,7,11-13,15H2,1H3/t18-,22-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -4.69217  SlogP: 4.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168871  Sterimol/B1: 2.57338  Sterimol/B2: 5.5604  Sterimol/B3: 6.01739
  Sterimol/B4: 6.55391  Sterimol/L: 14.6829 
 
 Surface and Volume Properties
  Accessible surface: 627.78  Positive charged surface: 451.51  Negative charged surface: 176.27  Volume: 383
  Hydrophobic surface: 524.297  Hydrophilic surface: 103.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.