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MMsINC code: MMs02732143

Type: Neutral
Formula: C₂₁H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)COc1ccccc1\C=N\c1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H16ClNO3/c22-18-10-8-15(9-11-18)14-26-20-7-2-1-4-17(20)13-23-19-6-3-5-16(12-19)21(24)25/h1-13H,14H2,(H,24,25)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5419 kcal/mol

Physical Properties
Molecular Weight: 365.816 g/mol	logS: -5.83159	SlogP: 5.6342	Reactive groups: 0

Topological Properties
Globularity: 0.11104	Sterimol/B1: 2.88226	Sterimol/B2: 3.197	Sterimol/B3: 4.45576
Sterimol/B4: 10.0648	Sterimol/L: 15.4383

Surface and Volume Properties
Accessible surface: 629.276	Positive charged surface: 332.4	Negative charged surface: 296.877	Volume: 339.25
Hydrophobic surface: 516.176	Hydrophilic surface: 113.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02732144
PUBCHEM-ZINC00711949