MMsINC Database Search


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MMsINC code: MMs00067725

Type: Tautomer
Formula: C₁₇H₁₅NO₄

SMILES:

O1c2cc(ccc2OC1)\C=C/C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H15NO4/c1-20-14-6-4-13(5-7-14)18-17(19)9-3-12-2-8-15-16(10-12)22-11-21-15/h2-10H,11H2,1H3,(H,18,19)/b9-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.698 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.86617	SlogP: 3.0758	Reactive groups: 0

Topological Properties
Globularity: 0.104903	Sterimol/B1: 2.58095	Sterimol/B2: 3.60902	Sterimol/B3: 4.32855
Sterimol/B4: 7.55918	Sterimol/L: 13.7524

Surface and Volume Properties
Accessible surface: 535.65	Positive charged surface: 358.825	Negative charged surface: 176.826	Volume: 278.375
Hydrophobic surface: 442.927	Hydrophilic surface: 92.723

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

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:

MMs00067724
ASINEX-ZINC00064265