MMsINC Database Search


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MMsINC code: MMs00692185

Type: Neutral
Formula: C₂₂H₁₇NO₄

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H17NO4/c1-14(24)15-7-6-8-16(13-15)23-21(25)19-11-4-2-9-17(19)18-10-3-5-12-20(18)22(26)27/h2-13H,1H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.667 kcal/mol

Physical Properties
Molecular Weight: 359.381 g/mol	logS: -6.06292	SlogP: 4.5067	Reactive groups: 0

Topological Properties
Globularity: 0.149071	Sterimol/B1: 2.74371	Sterimol/B2: 4.87742	Sterimol/B3: 6.19023
Sterimol/B4: 6.79172	Sterimol/L: 14.8266

Surface and Volume Properties
Accessible surface: 602.722	Positive charged surface: 339.285	Negative charged surface: 262.373	Volume: 336.125
Hydrophobic surface: 481.565	Hydrophilic surface: 121.157

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

MMs00692186
CHEMBRIDGE-ZINC01230336