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IFLAB-ZINC04305779

 MMsINC code: MMs02038584
Type: Neutral
Formula: C16H21NO7
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc(cc1)C(=O)C
InChI:   InChI=1/C16H21NO7/c1-8(19)10-3-5-11(6-4-10)23-16-13(17-9(2)20)15(22)14(21)12(7-18)24-16/h3-6,12-16,18,21-22H,7H2,1-2H3,(H,17,20)/t12-,13-,14+,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.344 g/mol  logS: -1.49205  SlogP: -0.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125432  Sterimol/B1: 3.00373  Sterimol/B2: 4.95662  Sterimol/B3: 5.63035
  Sterimol/B4: 6.20421  Sterimol/L: 14.6806 
 
 Surface and Volume Properties
  Accessible surface: 578.52  Positive charged surface: 378.63  Negative charged surface: 199.89  Volume: 302.875
  Hydrophobic surface: 363.844  Hydrophilic surface: 214.676
 
 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.