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MMsINC code: MMs01823460

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.061 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -6.33799	SlogP: 5.45232	Reactive groups: 0

Topological Properties
Globularity: 0.0875339	Sterimol/B1: 3.10695	Sterimol/B2: 3.73184	Sterimol/B3: 4.68031
Sterimol/B4: 9.82446	Sterimol/L: 14.9236

Surface and Volume Properties
Accessible surface: 578.319	Positive charged surface: 309.245	Negative charged surface: 254.917	Volume: 333
Hydrophobic surface: 483.979	Hydrophilic surface: 94.34

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

MMs01823461
IBS-ZINC02283795