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NCID-ZINC04692107

 MMsINC code: MMs02393724
Type: Neutral
Formula: C9H17NO6
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)CC)C1O
InChI:   InChI=1/C9H17NO6/c1-2-5(12)10-6-8(14)7(13)4(3-11)16-9(6)15/h4,6-9,11,13-15H,2-3H2,1H3,(H,10,12)/t4-,6-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.236 g/mol  logS: 0.66571  SlogP: -2.6875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769035  Sterimol/B1: 2.82958  Sterimol/B2: 3.49944  Sterimol/B3: 3.81589
  Sterimol/B4: 5.21095  Sterimol/L: 14.1626 
 
 Surface and Volume Properties
  Accessible surface: 439.02  Positive charged surface: 332.075  Negative charged surface: 106.944  Volume: 207.875
  Hydrophobic surface: 203.187  Hydrophilic surface: 235.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.