MMsINC Database Search


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MMsINC code: MMs03086539

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

Oc1cc2c(n(C)c(C)c2C(=O)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C19H17NO2/c1-13-19(16-12-15(21)9-10-17(16)20(13)2)18(22)11-8-14-6-4-3-5-7-14/h3-12,21H,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.107 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.09886	SlogP: 4.44762	Reactive groups: 1

Topological Properties
Globularity: 0.096215	Sterimol/B1: 2.22205	Sterimol/B2: 3.61023	Sterimol/B3: 5.07512
Sterimol/B4: 8.84641	Sterimol/L: 15.2043

Surface and Volume Properties
Accessible surface: 556.418	Positive charged surface: 314.883	Negative charged surface: 237.123	Volume: 295.875
Hydrophobic surface: 470.891	Hydrophilic surface: 85.527

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs03086540
PUBCHEM-ZINC03996185