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ASINEX-ZINC00040788

 MMsINC code: MMs00062643
Type: Neutral
Formula: C12H17NO5
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccccc1
InChI:   InChI=1/C12H17NO5/c14-6-8-9(15)10(16)11(17)12(18-8)13-7-4-2-1-3-5-7/h1-5,8-17H,6H2/t8-,9+,10-,11+,12-/m0/s1

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Potential Energy
Epot(MMFF94)=97.1935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.27 g/mol  logS: -0.54339  SlogP: -1.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150569  Sterimol/B1: 3.55547  Sterimol/B2: 3.70948  Sterimol/B3: 4.62157
  Sterimol/B4: 4.78249  Sterimol/L: 12.548 
 
 Surface and Volume Properties
  Accessible surface: 465.043  Positive charged surface: 319.55  Negative charged surface: 145.493  Volume: 232.75
  Hydrophobic surface: 288.118  Hydrophilic surface: 176.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.