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ASINEX-ZINC04342042

 MMsINC code: MMs00326266
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,6,11H2,1-5H3/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.61729  SlogP: 3.2697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133037  Sterimol/B1: 3.78613  Sterimol/B2: 4.85175  Sterimol/B3: 5.06052
  Sterimol/B4: 5.76965  Sterimol/L: 16.7389 
 
 Surface and Volume Properties
  Accessible surface: 618.586  Positive charged surface: 454.258  Negative charged surface: 164.328  Volume: 349.125
  Hydrophobic surface: 528.559  Hydrophilic surface: 90.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00326264
ASINEX-ZINC04342042