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NCID-ZINC01610295

 MMsINC code: MMs02261138
Type: Neutral
Formula: C20H17NO5
SMILES:   O1C23C(N(C1c1c(C2)ccc2OCOc12)C)Cc1c3cc2OCOc2c1
InChI:   InChI=1/C20H17NO5/c1-21-16-5-11-4-14-15(24-8-23-14)6-12(11)20(16)7-10-2-3-13-18(25-9-22-13)17(10)19(21)26-20/h2-4,6,16,19H,5,7-9H2,1H3/t16-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.358 g/mol  logS: -3.47438  SlogP: 2.88784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855967  Sterimol/B1: 2.11716  Sterimol/B2: 3.55421  Sterimol/B3: 3.58977
  Sterimol/B4: 8.03232  Sterimol/L: 16.7382 
 
 Surface and Volume Properties
  Accessible surface: 545.954  Positive charged surface: 391.193  Negative charged surface: 154.761  Volume: 310
  Hydrophobic surface: 425.473  Hydrophilic surface: 120.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.