MMsINC Database Search


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MMsINC code: MMs00737167

Type: Neutral
Formula: C₂₃H₁₇NO₃

SMILES:

O1N=C(\C(=C/c2ccccc2OCc2ccccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C23H17NO3/c25-23-20(22(24-27-23)18-11-5-2-6-12-18)15-19-13-7-8-14-21(19)26-16-17-9-3-1-4-10-17/h1-15H,16H2/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.601 kcal/mol

Physical Properties
Molecular Weight: 355.393 g/mol	logS: -6.87529	SlogP: 4.8765	Reactive groups: 0

Topological Properties
Globularity: 0.128173	Sterimol/B1: 3.50929	Sterimol/B2: 4.37608	Sterimol/B3: 5.59127
Sterimol/B4: 5.94692	Sterimol/L: 15.9125

Surface and Volume Properties
Accessible surface: 583.729	Positive charged surface: 322.826	Negative charged surface: 260.903	Volume: 342.875
Hydrophobic surface: 492.638	Hydrophilic surface: 91.091

Pharmacophoric Properties
Hydrogen bond donors: 0	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.