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IBS-ZINC00142641

 MMsINC code: MMs01730818
Type: Neutral
Formula: C20H19NO3
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CN(CC=C)CC=C
InChI:   InChI=1/C20H19NO3/c1-3-11-21(12-4-2)13-17-18(22)10-9-15-14-7-5-6-8-16(14)20(23)24-19(15)17/h3-10,22H,1-2,11-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.19352  SlogP: 4.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117356  Sterimol/B1: 2.39385  Sterimol/B2: 2.98194  Sterimol/B3: 5.19003
  Sterimol/B4: 9.13381  Sterimol/L: 14.7875 
 
 Surface and Volume Properties
  Accessible surface: 558.792  Positive charged surface: 324.064  Negative charged surface: 224.261  Volume: 318
  Hydrophobic surface: 386.925  Hydrophilic surface: 171.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01730819
IBS-ZINC00142641