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NCID-ZINC05181583

 MMsINC code: MMs02446535
Type: Neutral
Formula: C16H21NO6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(NC(=O)C)C(O)C1OC
InChI:   InChI=1/C16H21NO6/c1-9(18)17-12-13(19)16(20-2)22-11-8-21-15(23-14(11)12)10-6-4-3-5-7-10/h3-7,11-16,19H,8H2,1-2H3,(H,17,18)/t11-,12-,13-,14-,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.839 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: 0.162511  Sterimol/B1: 1.99135  Sterimol/B2: 3.77872  Sterimol/B3: 4.05282
  Sterimol/B4: 9.60316  Sterimol/L: 12.3879 
 
 Surface and Volume Properties
  Accessible surface: 535.626  Positive charged surface: 380.018  Negative charged surface: 155.608  Volume: 296.125
  Hydrophobic surface: 425.504  Hydrophilic surface: 110.122
 
 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.