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ASINEX-ZINC04342042

 MMsINC code: MMs00326265
Type: Tautomer
Formula: C20H25NO5
SMILES:   O(CCC)c1ccc(cc1)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C
InChI:   InChI=1/C20H25NO5/c1-6-11-26-15-9-7-14(8-10-15)18-16(19(22)24-4)12(2)21-13(3)17(18)20(23)25-5/h7-10,16-18H,2,6,11H2,1,3-5H3/t16-,17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.34723  SlogP: 3.1256  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.133732  Sterimol/B1: 2.6847  Sterimol/B2: 5.5253  Sterimol/B3: 6.06592
  Sterimol/B4: 6.15446  Sterimol/L: 16.2646 
 
 Surface and Volume Properties
  Accessible surface: 634.09  Positive charged surface: 461.58  Negative charged surface: 172.509  Volume: 352.5
  Hydrophobic surface: 519.281  Hydrophilic surface: 114.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00326264
ASINEX-ZINC04342042