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ENAMINE-ZINC06939809

 MMsINC code: MMs01714635
Type: Neutral
Formula: C21H29NO4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CN(Cc1ccccc1)CC
InChI:   InChI=1/C21H29NO4/c1-4-22(13-17-8-6-5-7-9-17)14-19(23)16-26-15-18-10-11-20(24-2)21(12-18)25-3/h5-12,19,23H,4,13-16H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.466 g/mol  logS: -3.3923  SlogP: 3.6362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679044  Sterimol/B1: 2.43543  Sterimol/B2: 3.27624  Sterimol/B3: 4.76595
  Sterimol/B4: 8.07701  Sterimol/L: 19.9846 
 
 Surface and Volume Properties
  Accessible surface: 692.136  Positive charged surface: 511.541  Negative charged surface: 180.595  Volume: 371.625
  Hydrophobic surface: 598.092  Hydrophilic surface: 94.044
 
 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


MMs01714636
ENAMINE-ZINC06939809