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CHEMDIV-ZINC02621728

 MMsINC code: MMs00883692
Type: Neutral
Formula: C21H19NO3
SMILES:   OC(=O)CCc1n(c(cc1)-c1ccccc1)-c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H19NO3/c1-15(23)16-7-9-18(10-8-16)22-19(12-14-21(24)25)11-13-20(22)17-5-3-2-4-6-17/h2-11,13H,12,14H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -4.31913  SlogP: 4.36407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12214  Sterimol/B1: 2.27235  Sterimol/B2: 3.10281  Sterimol/B3: 4.35942
  Sterimol/B4: 10.8935  Sterimol/L: 14.9483 
 
 Surface and Volume Properties
  Accessible surface: 584.614  Positive charged surface: 331.414  Negative charged surface: 253.2  Volume: 328.5
  Hydrophobic surface: 436.397  Hydrophilic surface: 148.217
 
 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


MMs00883693
CHEMDIV-ZINC02621728