MMsINC Database Search


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MMsINC code: MMs00190787

Type: Tautomer
Formula: C₂₀H₁₇NO₇

SMILES:

O(C)c1ccc(N2C(=O)C(=O)\C(=C(/O)\c3ccccc3)\C2(O)C(OC)=O)cc1

InChI:

InChI=1/C20H17NO7/c1-27-14-10-8-13(9-11-14)21-18(24)17(23)15(20(21,26)19(25)28-2)16(22)12-6-4-3-5-7-12/h3-11,22,26H,1-2H3/b16-15-/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.702 kcal/mol

Physical Properties
Molecular Weight: 383.356 g/mol	logS: -4.23053	SlogP: 1.4418	Reactive groups: 1

Topological Properties
Globularity: 0.0941668	Sterimol/B1: 3.41093	Sterimol/B2: 4.73954	Sterimol/B3: 4.98094
Sterimol/B4: 5.13584	Sterimol/L: 18.4825

Surface and Volume Properties
Accessible surface: 603.127	Positive charged surface: 382.94	Negative charged surface: 220.187	Volume: 338.125
Hydrophobic surface: 452.835	Hydrophilic surface: 150.292

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs00190785
ASINEX-ZINC00847119