MMsINC Database Search


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MMsINC code: MMs00758383

Type: Tautomer
Formula: C₁₈H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)\C=C/c1nc2c(cc1)cccc2O

InChI:

InChI=1/C18H15NO2/c1-21-16-11-6-13(7-12-16)5-9-15-10-8-14-3-2-4-17(20)18(14)19-15/h2-12,20H,1H3/b9-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.916 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -4.06205	SlogP: 4.1194	Reactive groups: 0

Topological Properties
Globularity: 0.150274	Sterimol/B1: 2.90789	Sterimol/B2: 3.2491	Sterimol/B3: 4.9367
Sterimol/B4: 7.39058	Sterimol/L: 12.6675

Surface and Volume Properties
Accessible surface: 501.789	Positive charged surface: 320.888	Negative charged surface: 178.103	Volume: 273.5
Hydrophobic surface: 441.013	Hydrophilic surface: 60.776

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

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Parent related molecule:

MMs00758382
CHEMBRIDGE-ZINC04003367