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ENAMINE-ZINC06940223

 MMsINC code: MMs01714773
Type: Neutral
Formula: C26H31NO4
SMILES:   O(C)c1ccc(cc1)C(OCC(O)CNCCc1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C26H31NO4/c1-29-24-12-8-21(9-13-24)26(22-10-14-25(30-2)15-11-22)31-19-23(28)18-27-17-16-20-6-4-3-5-7-20/h3-15,23,26-28H,16-19H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.537 g/mol  logS: -4.76351  SlogP: 4.09847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059917  Sterimol/B1: 2.01923  Sterimol/B2: 2.13032  Sterimol/B3: 5.89583
  Sterimol/B4: 12.0178  Sterimol/L: 21.6277 
 
 Surface and Volume Properties
  Accessible surface: 795.471  Positive charged surface: 558.111  Negative charged surface: 237.361  Volume: 433.625
  Hydrophobic surface: 715.133  Hydrophilic surface: 80.338
 
 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


MMs01714774
ENAMINE-ZINC06940223