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ENAMINE-ZINC03608032

 MMsINC code: MMs01523121
Type: Neutral
Formula: C18H21NO4
SMILES:   O(CCCC(=O)Nc1ccc(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C18H21NO4/c1-21-15-7-5-14(6-8-15)19-18(20)4-3-13-23-17-11-9-16(22-2)10-12-17/h5-12H,3-4,13H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.369 g/mol  logS: -3.61614  SlogP: 3.5015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101839  Sterimol/B1: 2.53101  Sterimol/B2: 3.1018  Sterimol/B3: 3.76315
  Sterimol/B4: 4.42128  Sterimol/L: 22.7382 
 
 Surface and Volume Properties
  Accessible surface: 611.937  Positive charged surface: 438.737  Negative charged surface: 173.2  Volume: 313.875
  Hydrophobic surface: 542.017  Hydrophilic surface: 69.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.