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NCID-ZINC04353278

 MMsINC code: MMs02383672
Type: Neutral
Formula: C20H22O6
SMILES:   O1C(C2OC(OCC2O)c2ccccc2)C(O)COC1c1ccccc1
InChI:   InChI=1/C20H22O6/c21-15-11-23-19(13-7-3-1-4-8-13)25-17(15)18-16(22)12-24-20(26-18)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16+,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -3.35096  SlogP: 2.1276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851137  Sterimol/B1: 3.63871  Sterimol/B2: 3.98706  Sterimol/B3: 4.5976
  Sterimol/B4: 5.33191  Sterimol/L: 18.2562 
 
 Surface and Volume Properties
  Accessible surface: 599.042  Positive charged surface: 391.335  Negative charged surface: 207.707  Volume: 335
  Hydrophobic surface: 513.241  Hydrophilic surface: 85.801
 
 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.