MMsINC Database Search


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MMsINC code: MMs01823461

Type: Ionized
Formula: C₂₁H₁₅ClNO₃-

SMILES:

Clc1ccccc1-n1c2c(cc(OC)c3c2cccc3)c(C(=O)[O-])c1C

InChI:

InChI=1/C21H16ClNO3/c1-12-19(21(24)25)15-11-18(26-2)13-7-3-4-8-14(13)20(15)23(12)17-10-6-5-9-16(17)22/h3-11H,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.826 kcal/mol

Physical Properties
Molecular Weight: 364.808 g/mol	logS: -6.59844	SlogP: 4.11762	Reactive groups: 0

Topological Properties
Globularity: 0.0783665	Sterimol/B1: 3.19469	Sterimol/B2: 3.48399	Sterimol/B3: 4.93418
Sterimol/B4: 9.34976	Sterimol/L: 14.8908

Surface and Volume Properties
Accessible surface: 560.717	Positive charged surface: 293.011	Negative charged surface: 256.882	Volume: 335.125
Hydrophobic surface: 474.399	Hydrophilic surface: 86.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01823460
IBS-ZINC02283795