MMsINC Database Search


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MMsINC code: MMs00858578

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

O=C1c2c(nc(C)c(C(OCC)=O)c2-c2ccc(cc2)C)-c2c1cccc2

InChI:

InChI=1/C23H19NO3/c1-4-27-23(26)18-14(3)24-21-16-7-5-6-8-17(16)22(25)20(21)19(18)15-11-9-13(2)10-12-15/h5-12H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.872 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -6.87186	SlogP: 4.75354	Reactive groups: 0

Topological Properties
Globularity: 0.0809789	Sterimol/B1: 2.11904	Sterimol/B2: 3.25944	Sterimol/B3: 5.31869
Sterimol/B4: 9.24926	Sterimol/L: 15.7046

Surface and Volume Properties
Accessible surface: 618.387	Positive charged surface: 379.908	Negative charged surface: 232.89	Volume: 347.875
Hydrophobic surface: 526.265	Hydrophilic surface: 92.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.