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MAYBRIDGE-ZINC04342850

 MMsINC code: MMs02169254
Type: Neutral
Formula: C7H11NO6
SMILES:   O1C2NC(OC2C(O)C1C(O)CO)=O
InChI:   InChI=1/C7H11NO6/c9-1-2(10)4-3(11)5-6(13-4)8-7(12)14-5/h2-6,9-11H,1H2,(H,8,12)/t2-,3+,4-,5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: 0.44664  SlogP: -2.4662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1854  Sterimol/B1: 3.03698  Sterimol/B2: 3.39844  Sterimol/B3: 3.56458
  Sterimol/B4: 5.26568  Sterimol/L: 10.9903 
 
 Surface and Volume Properties
  Accessible surface: 369.387  Positive charged surface: 259.8  Negative charged surface: 109.587  Volume: 165.25
  Hydrophobic surface: 112.814  Hydrophilic surface: 256.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.