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CHEMBRIDGE-ZINC04803411

 MMsINC code: MMs00787223
Type: Neutral
Formula: C21H22N2O5
SMILES:   O1CCOc2c1cc(cc2)C(=O)N1CCN(CC1)Cc1cc2OCOc2cc1
InChI:   InChI=1/C21H22N2O5/c24-21(16-2-4-17-20(12-16)26-10-9-25-17)23-7-5-22(6-8-23)13-15-1-3-18-19(11-15)28-14-27-18/h1-4,11-12H,5-10,13-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.416 g/mol  logS: -3.44435  SlogP: 2.4109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041697  Sterimol/B1: 3.00618  Sterimol/B2: 3.61976  Sterimol/B3: 4.26362
  Sterimol/B4: 5.83345  Sterimol/L: 19.6205 
 
 Surface and Volume Properties
  Accessible surface: 633.249  Positive charged surface: 470.148  Negative charged surface: 163.101  Volume: 350
  Hydrophobic surface: 516.197  Hydrophilic surface: 117.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00787224
CHEMBRIDGE-ZINC04803411