MMsINC Database Search


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MMsINC code: MMs01077532

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(CC(O)=O)c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C22H19NO4/c24-20(25)15-27-19-13-11-18(12-14-19)23-22(26)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,21H,15H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.642 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.10502	SlogP: 3.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0769331	Sterimol/B1: 2.35994	Sterimol/B2: 3.20726	Sterimol/B3: 4.74583
Sterimol/B4: 9.32795	Sterimol/L: 16.9337

Surface and Volume Properties
Accessible surface: 633.391	Positive charged surface: 360.545	Negative charged surface: 272.846	Volume: 347.5
Hydrophobic surface: 496.775	Hydrophilic surface: 136.616

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01077533
CHEMSTAR-ZINC01177666