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NCID-ZINC02539694

 MMsINC code: MMs02380256
Type: Neutral
Formula: C12H17NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(N)cc1
InChI:   InChI=1/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=95.8848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.269 g/mol  logS: -0.51819  SlogP: -1.5525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769605  Sterimol/B1: 2.41909  Sterimol/B2: 3.75976  Sterimol/B3: 3.92571
  Sterimol/B4: 6.52353  Sterimol/L: 13.6292 
 
 Surface and Volume Properties
  Accessible surface: 481.709  Positive charged surface: 347.398  Negative charged surface: 134.31  Volume: 239.125
  Hydrophobic surface: 243.542  Hydrophilic surface: 238.167
 
 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.