MMsINC Database Search


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MMsINC code: MMs01891642

Type: Neutral
Formula: C₂₅H₂₁NO₄

SMILES:

o1c2c(nc1/C(=C\c1cc(OC)ccc1OC)/C(=O)c1ccc(cc1)C)cccc2

InChI:

InChI=1/C25H21NO4/c1-16-8-10-17(11-9-16)24(27)20(25-26-21-6-4-5-7-23(21)30-25)15-18-14-19(28-2)12-13-22(18)29-3/h4-15H,1-3H3/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.912 kcal/mol

Physical Properties
Molecular Weight: 399.446 g/mol	logS: -6.77751	SlogP: 5.57692	Reactive groups: 1

Topological Properties
Globularity: 0.06158	Sterimol/B1: 2.11696	Sterimol/B2: 2.72717	Sterimol/B3: 4.52059
Sterimol/B4: 12.4628	Sterimol/L: 16.1391

Surface and Volume Properties
Accessible surface: 691.781	Positive charged surface: 449.17	Negative charged surface: 242.611	Volume: 386.625
Hydrophobic surface: 629.001	Hydrophilic surface: 62.78

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.