MMsINC Database Search


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MMsINC code: MMs00122658

Type: Tautomer
Formula: C₁₈H₁₆N₂O₄

SMILES:

Oc1ccc(cc1)C\1N(Cc2cccnc2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H16N2O4/c1-11(21)15-16(13-4-6-14(22)7-5-13)20(18(24)17(15)23)10-12-3-2-8-19-9-12/h2-9,16,21-22H,10H2,1H3/b15-11-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4331 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -2.24987	SlogP: 2.6337	Reactive groups: 1

Topological Properties
Globularity: 0.276016	Sterimol/B1: 2.35248	Sterimol/B2: 3.70029	Sterimol/B3: 6.3473
Sterimol/B4: 7.22619	Sterimol/L: 13.7667

Surface and Volume Properties
Accessible surface: 536.752	Positive charged surface: 320.425	Negative charged surface: 216.327	Volume: 298.75
Hydrophobic surface: 355.041	Hydrophilic surface: 181.711

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs00122656
ASINEX-ZINC00351083