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ASINEX-ZINC04088065

 MMsINC code: MMs00302379
Type: Neutral
Formula: C15H19NO7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccccc1C=O
InChI:   InChI=1/C15H19NO7/c1-8(19)16-12-14(21)13(20)11(7-18)23-15(12)22-10-5-3-2-4-9(10)6-17/h2-6,11-15,18,20-21H,7H2,1H3,(H,16,19)/t11-,12-,13+,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.317 g/mol  logS: -1.18589  SlogP: -1.1784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159167  Sterimol/B1: 2.30846  Sterimol/B2: 3.12323  Sterimol/B3: 4.06052
  Sterimol/B4: 9.9281  Sterimol/L: 12.1881 
 
 Surface and Volume Properties
  Accessible surface: 532.449  Positive charged surface: 359.995  Negative charged surface: 172.454  Volume: 287.375
  Hydrophobic surface: 318.866  Hydrophilic surface: 213.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.