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AURORAFEINCHEMIE-ZINC04028206

 MMsINC code: MMs00462638
Type: Neutral
Formula: C26H35NO4
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)\C(=C\C1C(CCC=C1C)(C)C)\C)c2O
C
InChI:   InChI=1/C26H35NO4/c1-16-8-7-10-26(3,4)19(16)12-17(2)21(28)14-20-23-18(9-11-27(20)5)13-22-24(25(23)29-6)31-15-30-22/h8,12-13,19-20H,7,9-11,14-15H2,1-6H3/b17-12+/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.569 g/mol  logS: -5.49296  SlogP: 5.33637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19871  Sterimol/B1: 3.08724  Sterimol/B2: 3.52258  Sterimol/B3: 6.25373
  Sterimol/B4: 9.87683  Sterimol/L: 15.1214 
 
 Surface and Volume Properties
  Accessible surface: 679.537  Positive charged surface: 524.263  Negative charged surface: 155.274  Volume: 432.75
  Hydrophobic surface: 574.161  Hydrophilic surface: 105.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00462639
AURORAFEINCHEMIE-ZINC04028206