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CHEMBRIDGE-ZINC02115539

 MMsINC code: MMs00702609
Type: Neutral
Formula: C12H15NO6
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/t8-,9-,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.253 g/mol  logS: -0.71533  SlogP: -0.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677135  Sterimol/B1: 2.62314  Sterimol/B2: 2.78196  Sterimol/B3: 3.89657
  Sterimol/B4: 4.94059  Sterimol/L: 15.1696 
 
 Surface and Volume Properties
  Accessible surface: 473.307  Positive charged surface: 307.382  Negative charged surface: 165.925  Volume: 234.25
  Hydrophobic surface: 225.755  Hydrophilic surface: 247.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00702610
CHEMBRIDGE-ZINC02115539