MMsINC Database Search


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MMsINC code: MMs00589094

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H19NO3/c1-16(24)19-8-5-9-20(14-19)23-22(25)15-26-21-12-10-18(11-13-21)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.044 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.17034	SlogP: 4.5737	Reactive groups: 0

Topological Properties
Globularity: 0.00965563	Sterimol/B1: 2.18426	Sterimol/B2: 2.51277	Sterimol/B3: 3.23426
Sterimol/B4: 6.58329	Sterimol/L: 21.231

Surface and Volume Properties
Accessible surface: 640.903	Positive charged surface: 341.596	Negative charged surface: 287.599	Volume: 340
Hydrophobic surface: 544.968	Hydrophilic surface: 95.935

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.