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ASINEX-ZINC04091966

 MMsINC code: MMs00302483
Type: Neutral
Formula: C14H19NO6
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1ccc(cc1)C(=O)C
InChI:   InChI=1/C14H19NO6/c1-7(17)8-2-4-9(5-3-8)15-14-13(20)12(19)11(18)10(6-16)21-14/h2-5,10-16,18-20H,6H2,1H3/t10-,11+,12+,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.307 g/mol  logS: -0.85566  SlogP: -0.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122046  Sterimol/B1: 3.11365  Sterimol/B2: 4.7512  Sterimol/B3: 4.97275
  Sterimol/B4: 5.32447  Sterimol/L: 15.0257 
 
 Surface and Volume Properties
  Accessible surface: 517.253  Positive charged surface: 347.542  Negative charged surface: 169.711  Volume: 266.5
  Hydrophobic surface: 301.971  Hydrophilic surface: 215.282
 
 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.