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PUBCHEM-ZINC00527801

 MMsINC code: MMs02699896
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)Cc1ccc(NC(=O)C(CC)c2ccccc2)cc1
InChI:   InChI=1/C18H19NO3/c1-2-16(14-6-4-3-5-7-14)18(22)19-15-10-8-13(9-11-15)12-17(20)21/h3-11,16H,2,12H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.1642  SlogP: 3.44597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881375  Sterimol/B1: 2.3937  Sterimol/B2: 3.54657  Sterimol/B3: 4.40877
  Sterimol/B4: 7.41221  Sterimol/L: 15.8847 
 
 Surface and Volume Properties
  Accessible surface: 560.198  Positive charged surface: 347.841  Negative charged surface: 212.357  Volume: 293.625
  Hydrophobic surface: 414.538  Hydrophilic surface: 145.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02699897
PUBCHEM-ZINC00527801