MMsINC Database Search


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MMsINC code: MMs01378661

Type: Neutral
Formula: C₂₃H₁₉ClO₃

SMILES:

Clc1cc(ccc1)COC(=O)\C(=C/c1ccccc1OC)\c1ccccc1

InChI:

InChI=1/C23H19ClO3/c1-26-22-13-6-5-11-19(22)15-21(18-9-3-2-4-10-18)23(25)27-16-17-8-7-12-20(24)14-17/h2-15H,16H2,1H3/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.773 kcal/mol

Physical Properties
Molecular Weight: 378.855 g/mol	logS: -6.60249	SlogP: 5.899	Reactive groups: 0

Topological Properties
Globularity: 0.138287	Sterimol/B1: 2.24652	Sterimol/B2: 5.20726	Sterimol/B3: 6.01971
Sterimol/B4: 6.50937	Sterimol/L: 16.5766

Surface and Volume Properties
Accessible surface: 669.542	Positive charged surface: 384.042	Negative charged surface: 285.5	Volume: 365.5
Hydrophobic surface: 647.389	Hydrophilic surface: 22.153

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.