MMsINC Database Search


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MMsINC code: MMs00086774

Type: Tautomer
Formula: C₁₈H₁₅NO₄

SMILES:

Oc1ccc(N2C(\C(=C(/O)\C)\C(=O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H15NO4/c1-11(20)15-16(12-5-3-2-4-6-12)19(18(23)17(15)22)13-7-9-14(21)10-8-13/h2-10,16,20-21H,1H3/b15-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8167 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -3.56397	SlogP: 2.9767	Reactive groups: 1

Topological Properties
Globularity: 0.169548	Sterimol/B1: 2.46418	Sterimol/B2: 5.24532	Sterimol/B3: 5.73204
Sterimol/B4: 5.77936	Sterimol/L: 13.5793

Surface and Volume Properties
Accessible surface: 498.835	Positive charged surface: 263.152	Negative charged surface: 235.683	Volume: 284.375
Hydrophobic surface: 338.702	Hydrophilic surface: 160.133

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:

MMs00086772
ASINEX-ZINC00182794