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ASINEX-ZINC00902890

 MMsINC code: MMs00213323
Type: Tautomer
Formula: C26H31NO5
SMILES:   O(C)c1cc(ccc1OC)CCN1C(\C(=C(/O)\C)\C(=O)C1=O)c1ccc(cc1)C(C)(
C)C
InChI:   InChI=1/C26H31NO5/c1-16(28)22-23(18-8-10-19(11-9-18)26(2,3)4)27(25(30)24(22)29)14-13-17-7-12-20(31-5)21(15-17)32-6/h7-12,15,23,28H,13-14H2,1-6H3/b22-16-/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.536 g/mol  logS: -6.05177  SlogP: 4.62387  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142646  Sterimol/B1: 2.8059  Sterimol/B2: 4.06333  Sterimol/B3: 5.95244
  Sterimol/B4: 8.87378  Sterimol/L: 17.2205 
 
 Surface and Volume Properties
  Accessible surface: 738.875  Positive charged surface: 499.785  Negative charged surface: 239.09  Volume: 434.375
  Hydrophobic surface: 560.627  Hydrophilic surface: 178.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00213321
ASINEX-ZINC00902890