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AURORAFEINCHEMIE-ZINC04043438

 MMsINC code: MMs00464198
Type: Neutral
Formula: C23H27NO4
SMILES:   O1C2C(C=C3C(C2)(CCC=C3C)C)C(CNCc2cc3OCOc3cc2)C1=O
InChI:   InChI=1/C23H27NO4/c1-14-4-3-7-23(2)10-21-16(9-18(14)23)17(22(25)28-21)12-24-11-15-5-6-19-20(8-15)27-13-26-19/h4-6,8-9,16-17,21,24H,3,7,10-13H2,1-2H3/t16-,17-,21-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.472 g/mol  logS: -3.98382  SlogP: 4.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083095  Sterimol/B1: 2.18866  Sterimol/B2: 3.58158  Sterimol/B3: 4.66046
  Sterimol/B4: 7.59944  Sterimol/L: 19.0883 
 
 Surface and Volume Properties
  Accessible surface: 645.318  Positive charged surface: 438.913  Negative charged surface: 206.405  Volume: 370.625
  Hydrophobic surface: 484.295  Hydrophilic surface: 161.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules


MMs00464199
AURORAFEINCHEMIE-ZINC04043438