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MMsINC code: MMs01208506

Type: Tautomer
Formula: C₂₃H₁₈ClNO₃

SMILES:

Clc1ccc(Oc2cc(ccc2)C(CC(O)=O)c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C23H18ClNO3/c24-16-8-10-17(11-9-16)28-18-5-3-4-15(12-18)20(13-23(26)27)21-14-25-22-7-2-1-6-19(21)22/h1-12,14,20,25H,13H2,(H,26,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3404 kcal/mol

Physical Properties
Molecular Weight: 391.854 g/mol	logS: -5.74703	SlogP: 6.2202	Reactive groups: 0

Topological Properties
Globularity: 0.117299	Sterimol/B1: 2.50813	Sterimol/B2: 2.8928	Sterimol/B3: 6.21542
Sterimol/B4: 8.60481	Sterimol/L: 18.0859

Surface and Volume Properties
Accessible surface: 647.105	Positive charged surface: 326.833	Negative charged surface: 315.859	Volume: 360.625
Hydrophobic surface: 520.544	Hydrophilic surface: 126.561

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01208505
COMGENEX-ZINC06776294