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SIAL-ZINC04521704

 MMsINC code: MMs03916654
Type: Neutral
Formula: C9H17NO7
SMILES:   O1C(CO)C(O)C(OC(C(O)=O)C)C(N)C1O
InChI:   InChI=1/C9H17NO7/c1-3(8(13)14)16-7-5(10)9(15)17-4(2-11)6(7)12/h3-7,9,11-12,15H,2,10H2,1H3,(H,13,14)/t3-,4+,5+,6+,7+,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.235 g/mol  logS: 0.68782  SlogP: -2.7576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119273  Sterimol/B1: 2.12558  Sterimol/B2: 4.27203  Sterimol/B3: 4.39425
  Sterimol/B4: 4.74195  Sterimol/L: 12.557 
 
 Surface and Volume Properties
  Accessible surface: 445.205  Positive charged surface: 319.646  Negative charged surface: 125.559  Volume: 216.125
  Hydrophobic surface: 151.47  Hydrophilic surface: 293.735
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.