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ALFAAESAR-ZINC04027857

 MMsINC code: MMs00024491
Type: Neutral
Formula: C15H19NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1O
InChI:   InChI=1/C15H19NO6/c1-8(17)16-11-12(18)13-10(21-14(11)19)7-20-15(22-13)9-5-3-2-4-6-9/h2-6,10-15,18-19H,7H2,1H3,(H,16,17)/t10-,11-,12+,13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.318 g/mol  logS: -1.62035  SlogP: -0.2211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137539  Sterimol/B1: 3.62158  Sterimol/B2: 3.85847  Sterimol/B3: 3.96267
  Sterimol/B4: 5.89125  Sterimol/L: 14.5914 
 
 Surface and Volume Properties
  Accessible surface: 513.839  Positive charged surface: 344.725  Negative charged surface: 169.114  Volume: 276.375
  Hydrophobic surface: 358.997  Hydrophilic surface: 154.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.