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CHEMDIV-ZINC00261247

 MMsINC code: MMs00847474
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)c1ccccc1C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C18H19NO3/c1-13(11-12-14-7-3-2-4-8-14)19-17(20)15-9-5-6-10-16(15)18(21)22/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.85876  SlogP: 3.13587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165837  Sterimol/B1: 2.12917  Sterimol/B2: 4.18483  Sterimol/B3: 5.52168
  Sterimol/B4: 7.40245  Sterimol/L: 15.4345 
 
 Surface and Volume Properties
  Accessible surface: 560.752  Positive charged surface: 329.127  Negative charged surface: 231.625  Volume: 295.625
  Hydrophobic surface: 437.751  Hydrophilic surface: 123.001
 
 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


MMs00847475
CHEMDIV-ZINC00261247