MMsINC Database Search


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MMsINC code: MMs02574939

Type: Neutral
Formula: C₂₃H₁₉ClO₃

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=C\C(OCc1ccccc1)=O

InChI:

InChI=1/C23H19ClO3/c24-21-11-6-20(7-12-21)16-26-22-13-8-18(9-14-22)10-15-23(25)27-17-19-4-2-1-3-5-19/h1-15H,16-17H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7118 kcal/mol

Physical Properties
Molecular Weight: 378.855 g/mol	logS: -6.5929	SlogP: 6.2084	Reactive groups: 0

Topological Properties
Globularity: 0.0318593	Sterimol/B1: 2.34698	Sterimol/B2: 3.61742	Sterimol/B3: 3.62062
Sterimol/B4: 7.66578	Sterimol/L: 23.0753

Surface and Volume Properties
Accessible surface: 696.474	Positive charged surface: 340.58	Negative charged surface: 355.894	Volume: 365.875
Hydrophobic surface: 640.748	Hydrophilic surface: 55.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.