MMsINC Database Search


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MMsINC code: MMs00796480

Type: Neutral
Formula: C₂₄H₂₁ClO₄

SMILES:

Clc1ccccc1COc1ccc(cc1OCC)\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C24H21ClO4/c1-2-28-24-15-17(7-13-22(27)18-9-11-20(26)12-10-18)8-14-23(24)29-16-19-5-3-4-6-21(19)25/h3-15,26H,2,16H2,1H3/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.8 kcal/mol

Physical Properties
Molecular Weight: 408.881 g/mol	logS: -6.53172	SlogP: 6.1858	Reactive groups: 1

Topological Properties
Globularity: 0.0042566	Sterimol/B1: 2.37501	Sterimol/B2: 2.43645	Sterimol/B3: 2.54003
Sterimol/B4: 11.2948	Sterimol/L: 20.5946

Surface and Volume Properties
Accessible surface: 717.479	Positive charged surface: 378.841	Negative charged surface: 338.638	Volume: 387.75
Hydrophobic surface: 601.46	Hydrophilic surface: 116.019

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.