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CHEMBLOCK-ZINC00718277

 MMsINC code: MMs00508287
Type: Neutral
Formula: C21H27NO4
SMILES:   O(CC)c1cc(ccc1O)C1NCCc2c1cc(OCC)c(OCC)c2
InChI:   InChI=1/C21H27NO4/c1-4-24-18-12-15(7-8-17(18)23)21-16-13-20(26-6-3)19(25-5-2)11-14(16)9-10-22-21/h7-8,11-13,21-23H,4-6,9-10H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.45 g/mol  logS: -3.84797  SlogP: 3.91887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127509  Sterimol/B1: 2.52943  Sterimol/B2: 4.68341  Sterimol/B3: 6.38552
  Sterimol/B4: 8.03694  Sterimol/L: 16.9804 
 
 Surface and Volume Properties
  Accessible surface: 645.14  Positive charged surface: 473.171  Negative charged surface: 171.969  Volume: 356.875
  Hydrophobic surface: 493.16  Hydrophilic surface: 151.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00508288
CHEMBLOCK-ZINC00718277