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NCID-ZINC01563228

 MMsINC code: MMs02225032
Type: Neutral
Formula: C22H25NO6
SMILES:   O1C(Cc2c(c(OC)c(OC)cc2)C1=O)c1cc2OCOc2cc1CCN(C)C
InChI:   InChI=1/C22H25NO6/c1-23(2)8-7-13-9-18-19(28-12-27-18)11-15(13)17-10-14-5-6-16(25-3)21(26-4)20(14)22(24)29-17/h5-6,9,11,17H,7-8,10,12H2,1-4H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.443 g/mol  logS: -3.70716  SlogP: 3.08624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149284  Sterimol/B1: 2.42981  Sterimol/B2: 4.65905  Sterimol/B3: 4.80679
  Sterimol/B4: 10.1158  Sterimol/L: 17.3284 
 
 Surface and Volume Properties
  Accessible surface: 655.232  Positive charged surface: 518.407  Negative charged surface: 136.825  Volume: 375.375
  Hydrophobic surface: 541.309  Hydrophilic surface: 113.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02225033
NCID-ZINC01563228