MMsINC Database Search


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MMsINC code: MMs00909561

Type: Neutral
Formula: C₂₀H₁₅ClO

SMILES:

Clc1ccc(Oc2ccc(cc2)\C=C\c2ccccc2)cc1

InChI:

InChI=1/C20H15ClO/c21-18-10-14-20(15-11-18)22-19-12-8-17(9-13-19)7-6-16-4-2-1-3-5-16/h1-15H/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9819 kcal/mol

Physical Properties
Molecular Weight: 306.792 g/mol	logS: -6.77606	SlogP: 6.3027	Reactive groups: 0

Topological Properties
Globularity: 0.0386232	Sterimol/B1: 3.42744	Sterimol/B2: 3.6504	Sterimol/B3: 3.98635
Sterimol/B4: 5.06321	Sterimol/L: 18.5134

Surface and Volume Properties
Accessible surface: 570.126	Positive charged surface: 261.249	Negative charged surface: 308.876	Volume: 301.25
Hydrophobic surface: 570.126	Hydrophilic surface: 0

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