MMsINC Database Search


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MMsINC code: MMs00636013

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C)c1cc(ccc1)C(=O)NC(c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-25-19-13-11-17(12-14-19)21(16-7-4-3-5-8-16)23-22(24)18-9-6-10-20(15-18)26-2/h3-15,21H,1-2H3,(H,23,24)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4805 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.16757	SlogP: 4.3187	Reactive groups: 0

Topological Properties
Globularity: 0.104782	Sterimol/B1: 2.13127	Sterimol/B2: 3.997	Sterimol/B3: 4.79
Sterimol/B4: 10.1936	Sterimol/L: 17.6872

Surface and Volume Properties
Accessible surface: 637.185	Positive charged surface: 404.332	Negative charged surface: 232.852	Volume: 347.5
Hydrophobic surface: 585.053	Hydrophilic surface: 52.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.