MMsINC Database Search


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MMsINC code: MMs00784807

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccc(cc1C)\C=C\c1nc2c(cc1)cccc2O

InChI:

InChI=1/C19H17NO2/c1-13-12-14(7-11-18(13)22-2)6-9-16-10-8-15-4-3-5-17(21)19(15)20-16/h3-12,21H,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.066 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.22252	SlogP: 4.42782	Reactive groups: 0

Topological Properties
Globularity: 0.00485208	Sterimol/B1: 2.24967	Sterimol/B2: 2.28606	Sterimol/B3: 2.50579
Sterimol/B4: 7.13375	Sterimol/L: 18.2451

Surface and Volume Properties
Accessible surface: 557.419	Positive charged surface: 346.664	Negative charged surface: 205.445	Volume: 294.5
Hydrophobic surface: 489.47	Hydrophilic surface: 67.949

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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Ions/Tautomers related molecules: no related molecules available.