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NCID-ZINC04530869

 MMsINC code: MMs02389973
Type: Neutral
Formula: C16H21NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1OC
InChI:   InChI=1/C16H21NO6/c1-9(18)17-12-13(19)14-11(22-16(12)20-2)8-21-15(23-14)10-6-4-3-5-7-10/h3-7,11-16,19H,8H2,1-2H3,(H,17,18)/t11-,12+,13-,14+,15+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.345 g/mol  logS: -1.96553  SlogP: 0.433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148238  Sterimol/B1: 2.54931  Sterimol/B2: 3.17529  Sterimol/B3: 4.85164
  Sterimol/B4: 8.35073  Sterimol/L: 14.5877 
 
 Surface and Volume Properties
  Accessible surface: 519.484  Positive charged surface: 364.908  Negative charged surface: 154.577  Volume: 294.25
  Hydrophobic surface: 425.3  Hydrophilic surface: 94.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.