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ASINEX-ZINC04093021

 MMsINC code: MMs00302756
Type: Neutral
Formula: C20H27NO6
SMILES:   OC1(CC(=O)C(C(OC(C)C)=O)C(C1C(OC(C)C)=O)c1cccnc1)C
InChI:   InChI=1/C20H27NO6/c1-11(2)26-18(23)16-14(22)9-20(5,25)17(19(24)27-12(3)4)15(16)13-7-6-8-21-10-13/h6-8,10-12,15-17,25H,9H2,1-5H3/t15-,16-,17+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.437 g/mol  logS: -2.16125  SlogP: 2.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126638  Sterimol/B1: 3.90329  Sterimol/B2: 4.38882  Sterimol/B3: 5.10051
  Sterimol/B4: 5.19354  Sterimol/L: 16.3363 
 
 Surface and Volume Properties
  Accessible surface: 586.1  Positive charged surface: 411.119  Negative charged surface: 174.981  Volume: 352
  Hydrophobic surface: 392.268  Hydrophilic surface: 193.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules: no related molecules available.