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ENAMINE-ZINC03436234

 MMsINC code: MMs01440835
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1ccc(cc1)CC(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C21H23NO4/c1-25-17-11-9-15(10-12-17)13-21(24)26-14-20(23)22-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,19H,4,6,8,13-14H2,1H3,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.71979  SlogP: 3.07014  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0333562  Sterimol/B1: 2.27031  Sterimol/B2: 4.72472  Sterimol/B3: 5.24001
  Sterimol/B4: 5.28754  Sterimol/L: 20.4351 
 
 Surface and Volume Properties
  Accessible surface: 654.948  Positive charged surface: 447.569  Negative charged surface: 207.379  Volume: 348
  Hydrophobic surface: 569.075  Hydrophilic surface: 85.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.