MMsINC Database Search


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MMsINC code: MMs00189062

Type: Tautomer
Formula: C₂₄H₁₉NO₄

SMILES:

Oc1ccc(N2C(\C(=C(/O)\c3ccccc3)\C(=O)C2=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C24H19NO4/c1-15-7-9-16(10-8-15)21-20(22(27)17-5-3-2-4-6-17)23(28)24(29)25(21)18-11-13-19(26)14-12-18/h2-14,21,26-27H,1H3/b22-20-/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.447 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -5.79843	SlogP: 4.42242	Reactive groups: 1

Topological Properties
Globularity: 0.252274	Sterimol/B1: 2.11413	Sterimol/B2: 2.95531	Sterimol/B3: 6.52046
Sterimol/B4: 9.81644	Sterimol/L: 14.7743

Surface and Volume Properties
Accessible surface: 594.457	Positive charged surface: 342.104	Negative charged surface: 252.352	Volume: 366
Hydrophobic surface: 433.266	Hydrophilic surface: 161.191

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00189059
ASINEX-ZINC00843856