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ASINEX-ZINC04150156

 MMsINC code: MMs00311007
Type: Tautomer
Formula: C26H31NO3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCCCC)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H31NO3/c1-4-5-6-10-17-27-23(20-15-13-19(14-16-20)18(2)3)22(25(29)26(27)30)24(28)21-11-8-7-9-12-21/h7-9,11-16,18,23,28H,4-6,10,17H2,1-3H3/b24-22+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.538 g/mol  logS: -7.4416  SlogP: 5.9075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0964782  Sterimol/B1: 3.34657  Sterimol/B2: 5.06231  Sterimol/B3: 5.46688
  Sterimol/B4: 9.34384  Sterimol/L: 18.4939 
 
 Surface and Volume Properties
  Accessible surface: 731.138  Positive charged surface: 489.717  Negative charged surface: 241.421  Volume: 423
  Hydrophobic surface: 575.178  Hydrophilic surface: 155.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00311005
ASINEX-ZINC04150156