MMsINC Database Search


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MMsINC code: MMs02412067

Type: Tautomer
Formula: C₂₅H₂₃ClO₃

SMILES:

Clc1ccccc1CC/C(/O)=C\C(=O)CC(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H23ClO3/c26-24-14-8-7-9-19(24)15-16-22(27)17-23(28)18-25(29,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-14,17,27,29H,15-16,18H2/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.65 kcal/mol

Physical Properties
Molecular Weight: 406.909 g/mol	logS: -5.76255	SlogP: 5.92127	Reactive groups: 1

Topological Properties
Globularity: 0.120256	Sterimol/B1: 2.84111	Sterimol/B2: 2.94767	Sterimol/B3: 6.19151
Sterimol/B4: 8.45437	Sterimol/L: 17.3378

Surface and Volume Properties
Accessible surface: 636.79	Positive charged surface: 336.44	Negative charged surface: 300.35	Volume: 392.25
Hydrophobic surface: 565.58	Hydrophilic surface: 71.21

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs02412064
NCID-ZINC04880030