MMsINC Database Search


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MMsINC code: MMs01698151

Type: Neutral
Formula: C₂₃H₁₉NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccccc1-c1ccccc1

InChI:

InChI=1/C23H19NO3/c1-26-18-11-12-20-17(15-27-22(20)14-18)13-23(25)24-21-10-6-5-9-19(21)16-7-3-2-4-8-16/h2-12,14-15H,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.77 kcal/mol

Physical Properties
Molecular Weight: 357.409 g/mol	logS: -7.33843	SlogP: 5.28957	Reactive groups: 0

Topological Properties
Globularity: 0.0682103	Sterimol/B1: 2.53357	Sterimol/B2: 4.71529	Sterimol/B3: 5.00774
Sterimol/B4: 5.9166	Sterimol/L: 18.0917

Surface and Volume Properties
Accessible surface: 629.938	Positive charged surface: 376.412	Negative charged surface: 246.705	Volume: 348
Hydrophobic surface: 583.841	Hydrophilic surface: 46.097

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.