MMsINC Database Search


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MMsINC code: MMs01789161

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(ccc(OC)c2)C(=CC1=O)CNc1cc(ccc1OC)C

InChI:

InChI=1/C19H19NO4/c1-12-4-7-17(23-3)16(8-12)20-11-13-9-19(21)24-18-10-14(22-2)5-6-15(13)18/h4-10,20H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.218 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.94607	SlogP: 3.42672	Reactive groups: 0

Topological Properties
Globularity: 0.209853	Sterimol/B1: 2.1611	Sterimol/B2: 5.03737	Sterimol/B3: 6.11472
Sterimol/B4: 8.41779	Sterimol/L: 15.0202

Surface and Volume Properties
Accessible surface: 585.583	Positive charged surface: 396.803	Negative charged surface: 188.781	Volume: 314
Hydrophobic surface: 490.737	Hydrophilic surface: 94.846

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.