MMsINC Database Search


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MMsINC code: MMs01178828

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1)C1CC1

InChI:

InChI=1/C19H19NO3/c21-19(11-15-6-9-17-18(10-15)23-13-22-17)20(16-7-8-16)12-14-4-2-1-3-5-14/h1-6,9-10,16H,7-8,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5717 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -3.76187	SlogP: 3.41537	Reactive groups: 0

Topological Properties
Globularity: 0.0743808	Sterimol/B1: 2.4574	Sterimol/B2: 3.08019	Sterimol/B3: 4.03949
Sterimol/B4: 8.92958	Sterimol/L: 15.8144

Surface and Volume Properties
Accessible surface: 560.593	Positive charged surface: 360.79	Negative charged surface: 199.803	Volume: 307.125
Hydrophobic surface: 448.472	Hydrophilic surface: 112.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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.