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CHEMBLOCK-ZINC00753957

 MMsINC code: MMs00509205
Type: Neutral
Formula: C23H21NO3
SMILES:   O=C1CC(Cc2n(c(cc12)-c1ccccc1)-c1ccc(cc1)C(O)=O)(C)C
InChI:   InChI=1/C23H21NO3/c1-23(2)13-20-18(21(25)14-23)12-19(15-6-4-3-5-7-15)24(20)17-10-8-16(9-11-17)22(26)27/h3-12H,13-14H2,1-2H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.425 g/mol  logS: -5.66638  SlogP: 4.99757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936823  Sterimol/B1: 1.99817  Sterimol/B2: 5.15979  Sterimol/B3: 6.53316
  Sterimol/B4: 6.88174  Sterimol/L: 14.108 
 
 Surface and Volume Properties
  Accessible surface: 593.411  Positive charged surface: 338.675  Negative charged surface: 254.736  Volume: 351.125
  Hydrophobic surface: 418.884  Hydrophilic surface: 174.527
 
 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


MMs00509206
CHEMBLOCK-ZINC00753957