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PUBCHEM-ZINC04533822

 MMsINC code: MMs03130806
Type: Neutral
Formula: C12H21NO9
SMILES:   O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(OC)=O
InChI:   InChI=1/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)/t6-,7+,8+,9+,10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.298 g/mol  logS: 0.28485  SlogP: -3.7834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.39415  Sterimol/B1: 2.2549  Sterimol/B2: 2.57424  Sterimol/B3: 6.87693
  Sterimol/B4: 8.81315  Sterimol/L: 12.6841 
 
 Surface and Volume Properties
  Accessible surface: 535.332  Positive charged surface: 388.898  Negative charged surface: 146.434  Volume: 277.5
  Hydrophobic surface: 285.099  Hydrophilic surface: 250.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.