MMsINC Database Search


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MMsINC code: MMs00097100

Type: Tautomer
Formula: C₁₇H₁₅NO₂

SMILES:

Oc1ccccc1N\C=C/1\CCc2c(cccc2)C\1=O

InChI:

InChI=1/C17H15NO2/c19-16-8-4-3-7-15(16)18-11-13-10-9-12-5-1-2-6-14(12)17(13)20/h1-8,11,18-19H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4879 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.58004	SlogP: 3.51707	Reactive groups: 1

Topological Properties
Globularity: 0.0136214	Sterimol/B1: 2.82609	Sterimol/B2: 3.0732	Sterimol/B3: 4.00572
Sterimol/B4: 4.27905	Sterimol/L: 16.3887

Surface and Volume Properties
Accessible surface: 505.55	Positive charged surface: 282.41	Negative charged surface: 223.14	Volume: 261.75
Hydrophobic surface: 418.688	Hydrophilic surface: 86.862

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00097099
ASINEX-ZINC00240654