MMsINC Database Search


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MMsINC code: MMs03182420

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1ccccc1CNC(=O)c1ccccc1-c1ccccc1C(O)=O

InChI:

InChI=1/C21H16ClNO3/c22-19-12-6-1-7-14(19)13-23-20(24)17-10-4-2-8-15(17)16-9-3-5-11-18(16)21(25)26/h1-12H,13H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3355 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -6.42898	SlogP: 4.9016	Reactive groups: 0

Topological Properties
Globularity: 0.146106	Sterimol/B1: 2.58547	Sterimol/B2: 4.61592	Sterimol/B3: 6.31973
Sterimol/B4: 6.45579	Sterimol/L: 15.2082

Surface and Volume Properties
Accessible surface: 590.114	Positive charged surface: 310.664	Negative charged surface: 278.336	Volume: 335.75
Hydrophobic surface: 506.817	Hydrophilic surface: 83.297

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

MMs03182421
PUBCHEM-ZINC04898519