MMsINC Database Search


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MMsINC code: MMs02307691

Type: Neutral
Formula: C₂₂H₁₄ClNO₂

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2-c2ccccc2)c(c1)C(O)=O

InChI:

InChI=1/C22H14ClNO2/c23-16-11-9-15(10-12-16)20-13-19(22(25)26)18-8-4-7-17(21(18)24-20)14-5-2-1-3-6-14/h1-13H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.873 kcal/mol

Physical Properties
Molecular Weight: 359.812 g/mol	logS: -7.49867	SlogP: 5.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0383533	Sterimol/B1: 3.07877	Sterimol/B2: 3.09511	Sterimol/B3: 3.87145
Sterimol/B4: 9.60526	Sterimol/L: 13.5157

Surface and Volume Properties
Accessible surface: 579.309	Positive charged surface: 263.917	Negative charged surface: 300.467	Volume: 333.25
Hydrophobic surface: 477.289	Hydrophilic surface: 102.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02307692
NCID-ZINC01671669