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PUBCHEM-ZINC05900725

 MMsINC code: MMs03435934
Type: Neutral
Formula: C20H21NO3
SMILES:   OC(=O)c1ccccc1N(C(=O)C1CCCCC1)c1ccccc1
InChI:   InChI=1/C20H21NO3/c22-19(15-9-3-1-4-10-15)21(16-11-5-2-6-12-16)18-14-8-7-13-17(18)20(23)24/h2,5-8,11-15H,1,3-4,9-10H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.12876  SlogP: 4.6298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244897  Sterimol/B1: 3.35582  Sterimol/B2: 3.46119  Sterimol/B3: 5.9108
  Sterimol/B4: 8.19635  Sterimol/L: 14.1555 
 
 Surface and Volume Properties
  Accessible surface: 546.453  Positive charged surface: 345.634  Negative charged surface: 200.819  Volume: 318.625
  Hydrophobic surface: 464.572  Hydrophilic surface: 81.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03435935
PUBCHEM-ZINC05900725