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TIMTEC-ZINC00056325

 MMsINC code: MMs03945436
Type: Neutral
Formula: C12H23NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C)(C)C
InChI:   InChI=1/C12H23NO6/c1-6(15)13-8-10(17)9(16)7(5-14)18-11(8)19-12(2,3)4/h7-11,14,16-17H,5H2,1-4H3,(H,13,15)/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)=88.6149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.317 g/mol  logS: -0.45933  SlogP: -1.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288792  Sterimol/B1: 2.71053  Sterimol/B2: 2.82545  Sterimol/B3: 5.40127
  Sterimol/B4: 7.16354  Sterimol/L: 12.4509 
 
 Surface and Volume Properties
  Accessible surface: 488.193  Positive charged surface: 351.034  Negative charged surface: 137.159  Volume: 258.5
  Hydrophobic surface: 280.257  Hydrophilic surface: 207.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.