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CHEMBLOCK-ZINC00003824

 MMsINC code: MMs00485488
Type: Neutral
Formula: C18H19NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)CC)Cc1ccccc1
InChI:   InChI=1/C18H19NO3/c1-2-13-8-10-15(11-9-13)17(20)19-16(18(21)22)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,19,20)(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -4.34536  SlogP: 2.67464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909475  Sterimol/B1: 3.56711  Sterimol/B2: 3.72477  Sterimol/B3: 4.62924
  Sterimol/B4: 7.05955  Sterimol/L: 14.4404 
 
 Surface and Volume Properties
  Accessible surface: 562.862  Positive charged surface: 323.408  Negative charged surface: 239.454  Volume: 299.375
  Hydrophobic surface: 421.534  Hydrophilic surface: 141.328
 
 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


MMs00485489
CHEMBLOCK-ZINC00003824