MMsINC Database Search


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MMsINC code: MMs01512082

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(ccc1OC)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1357 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.43635	SlogP: 3.93959	Reactive groups: 0

Topological Properties
Globularity: 0.145072	Sterimol/B1: 2.14303	Sterimol/B2: 2.85319	Sterimol/B3: 6.32172
Sterimol/B4: 8.53067	Sterimol/L: 16.1814

Surface and Volume Properties
Accessible surface: 598.698	Positive charged surface: 413.568	Negative charged surface: 181.568	Volume: 315.625
Hydrophobic surface: 538.278	Hydrophilic surface: 60.42

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.