MMsINC Database Search


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MMsINC code: MMs00209782

Type: Tautomer
Formula: C₂₀H₁₇NO₆

SMILES:

Oc1ccc(cc1)C\1N(CC(OC)=O)C(=O)C(=O)/C/1=C(\O)/c1ccccc1

InChI:

InChI=1/C20H17NO6/c1-27-15(23)11-21-17(12-7-9-14(22)10-8-12)16(19(25)20(21)26)18(24)13-5-3-2-4-6-13/h2-10,17,22,24H,11H2,1H3/b18-16+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.187 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -3.90882	SlogP: 2.0824	Reactive groups: 1

Topological Properties
Globularity: 0.118111	Sterimol/B1: 2.46906	Sterimol/B2: 2.79779	Sterimol/B3: 5.08878
Sterimol/B4: 10.1579	Sterimol/L: 16.2103

Surface and Volume Properties
Accessible surface: 600.759	Positive charged surface: 374.647	Negative charged surface: 226.113	Volume: 332.75
Hydrophobic surface: 420.906	Hydrophilic surface: 179.853

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:

MMs00209780
ASINEX-ZINC00891723