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MMsINC code: MMs01072385

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)\C=C\c1ccccc1

InChI:

InChI=1/C22H17NO3/c24-21(19-8-4-5-9-20(19)22(25)26)23-18-14-12-17(13-15-18)11-10-16-6-2-1-3-7-16/h1-15H,(H,23,24)(H,25,26)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.553 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.19845	SlogP: 4.8075	Reactive groups: 0

Topological Properties
Globularity: 0.0471092	Sterimol/B1: 3.35246	Sterimol/B2: 3.74043	Sterimol/B3: 4.23348
Sterimol/B4: 4.35609	Sterimol/L: 20.6095

Surface and Volume Properties
Accessible surface: 625.179	Positive charged surface: 330.49	Negative charged surface: 294.689	Volume: 332.5
Hydrophobic surface: 513.252	Hydrophilic surface: 111.927

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01072386
CHEMSTAR-ZINC00045151