MMsINC Database Search


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MMsINC code: MMs02412064

Type: Neutral
Formula: C₂₅H₂₃ClO₃

SMILES:

Clc1ccccc1CCC(=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/h1-14,17,28-29H,15-16,18H2/b23-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.077 kcal/mol

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

Topological Properties
Globularity: 0.0933966	Sterimol/B1: 2.097	Sterimol/B2: 3.71882	Sterimol/B3: 4.04014
Sterimol/B4: 8.97822	Sterimol/L: 18.8623

Surface and Volume Properties
Accessible surface: 681.233	Positive charged surface: 363.175	Negative charged surface: 318.058	Volume: 394.25
Hydrophobic surface: 616.8	Hydrophilic surface: 64.433

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

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Ions/Tautomers related molecules

MMs02412065 NCID-ZINC04880030	MMs02412066 NCID-ZINC04880030	MMs02412068 NCID-ZINC04880030
MMs02412067 NCID-ZINC04880030