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ASINEX-ZINC04731364

 MMsINC code: MMs00366943
Type: Neutral
Formula: C12H21NO6
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OC
InChI:   InChI=1/C12H21NO6/c1-6(14)13-8-9(15)10-7(18-11(8)16-4)5-17-12(2,3)19-10/h7-11,15H,5H2,1-4H3,(H,13,14)/t7-,8-,9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.301 g/mol  logS: -1.02728  SlogP: -0.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145064  Sterimol/B1: 2.51904  Sterimol/B2: 3.55579  Sterimol/B3: 3.79597
  Sterimol/B4: 6.97987  Sterimol/L: 13.2437 
 
 Surface and Volume Properties
  Accessible surface: 488.054  Positive charged surface: 367.984  Negative charged surface: 120.07  Volume: 252.375
  Hydrophobic surface: 348.906  Hydrophilic surface: 139.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.