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IBS-ZINC02115537

 MMsINC code: MMs01788626
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)=84.2519 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: 0.0794069  Sterimol/B1: 2.55288  Sterimol/B2: 3.42805  Sterimol/B3: 3.77439
  Sterimol/B4: 5.15564  Sterimol/L: 14.6938 
 
 Surface and Volume Properties
  Accessible surface: 467.566  Positive charged surface: 306.274  Negative charged surface: 161.292  Volume: 233.75
  Hydrophobic surface: 224.987  Hydrophilic surface: 242.579
 
 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


MMs01788627
IBS-ZINC02115537