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ENAMINE-ZINC03537550

 MMsINC code: MMs01496920
Type: Neutral
Formula: C21H24N2O4
SMILES:   O1C(CN(CC1C)CC(=O)Nc1cc2oc3c(c2cc1OC)cccc3)C
InChI:   InChI=1/C21H24N2O4/c1-13-10-23(11-14(2)26-13)12-21(24)22-17-9-19-16(8-20(17)25-3)15-6-4-5-7-18(15)27-19/h4-9,13-14H,10-12H2,1-3H3,(H,22,24)/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -5.77315  SlogP: 3.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046179  Sterimol/B1: 2.06332  Sterimol/B2: 5.5386  Sterimol/B3: 5.62652
  Sterimol/B4: 6.75508  Sterimol/L: 18.0272 
 
 Surface and Volume Properties
  Accessible surface: 649.631  Positive charged surface: 459.849  Negative charged surface: 178.552  Volume: 354.75
  Hydrophobic surface: 541.512  Hydrophilic surface: 108.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01496921
ENAMINE-ZINC03537550