MMsINC Database Search


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MMsINC code: MMs03449532

Type: Ionized
Formula: C₁₉H₁₅ClNO₂-

SMILES:

Clc1ccc(-n2cc(-c3ccc(cc3)C)c(C(=O)[O-])c2C)cc1

InChI:

InChI=1/C19H16ClNO2/c1-12-3-5-14(6-4-12)17-11-21(13(2)18(17)19(22)23)16-9-7-15(20)8-10-16/h3-11H,1-2H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.892 kcal/mol

Physical Properties
Molecular Weight: 324.787 g/mol	logS: -5.7238	SlogP: 3.77804	Reactive groups: 0

Topological Properties
Globularity: 0.049184	Sterimol/B1: 3.10429	Sterimol/B2: 3.22728	Sterimol/B3: 3.69529
Sterimol/B4: 6.75887	Sterimol/L: 17.128

Surface and Volume Properties
Accessible surface: 563.509	Positive charged surface: 252.97	Negative charged surface: 310.538	Volume: 308.5
Hydrophobic surface: 473.015	Hydrophilic surface: 90.494

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03449531
PUBCHEM-ZINC05930955