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IBS-ZINC02091123

MMsINC code: MMs01782287

Type: Neutral
Formula: C20H21NO3
SMILES:   O1c2c(ccc(NC(=C)C3C4C(CC3=O)C4(C)C)c2)C(=CC1=O)C
InChI:   InChI=1/C20H21NO3/c1-10-7-17(23)24-16-8-12(5-6-13(10)16)21-11(2)18-15(22)9-14-19(18)20(14,3)4/h5-8,14,18-19,21H,2,9H2,1,3-4H3/t14-,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -5.42539  SlogP: 3.7957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0914799  Sterimol/B1: 2.10609  Sterimol/B2: 4.06452  Sterimol/B3: 4.74487
  Sterimol/B4: 6.38993  Sterimol/L: 16.295 
 
 Surface and Volume Properties
  Accessible surface: 556.597  Positive charged surface: 330.035  Negative charged surface: 226.562  Volume: 317
  Hydrophobic surface: 427.924  Hydrophilic surface: 128.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.