MMsINC Database Search


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MMsINC code: MMs00067727

Type: Tautomer
Formula: C₁₇H₁₅NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C/C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H15NO3/c1-12-4-2-3-5-14(12)18-17(19)9-7-13-6-8-15-16(10-13)21-11-20-15/h2-10H,11H2,1H3,(H,18,19)/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.378 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -3.97626	SlogP: 3.37562	Reactive groups: 0

Topological Properties
Globularity: 0.0502852	Sterimol/B1: 2.98096	Sterimol/B2: 3.44972	Sterimol/B3: 4.17697
Sterimol/B4: 6.11538	Sterimol/L: 13.4369

Surface and Volume Properties
Accessible surface: 512.573	Positive charged surface: 314.23	Negative charged surface: 198.343	Volume: 269.75
Hydrophobic surface: 435.955	Hydrophilic surface: 76.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00067726
ASINEX-ZINC00064270