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ENAMINE-ZINC06559397

 MMsINC code: MMs01673934
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1c2cc(ccc2OC1)C(=O)NCC(N1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H24N2O4/c1-25-17-7-4-15(5-8-17)18(23-10-2-3-11-23)13-22-21(24)16-6-9-19-20(12-16)27-14-26-19/h4-9,12,18H,2-3,10-11,13-14H2,1H3,(H,22,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -3.75466  SlogP: 3.0863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601713  Sterimol/B1: 2.60133  Sterimol/B2: 3.35532  Sterimol/B3: 4.09232
  Sterimol/B4: 7.17242  Sterimol/L: 20.4594 
 
 Surface and Volume Properties
  Accessible surface: 641.621  Positive charged surface: 459.983  Negative charged surface: 181.638  Volume: 353.125
  Hydrophobic surface: 538.194  Hydrophilic surface: 103.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01673935
ENAMINE-ZINC06559397