MMsINC Database Search


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MMsINC code: MMs00698542

Type: Neutral
Formula: C₂₀H₁₅Cl₃O₃

SMILES:

Clc1cc(Cl)ccc1COc1cc2OC(=O)C3=C(CCCC3)c2cc1Cl

InChI:

InChI=1/C20H15Cl3O3/c21-12-6-5-11(16(22)7-12)10-25-19-9-18-15(8-17(19)23)13-3-1-2-4-14(13)20(24)26-18/h5-9H,1-4,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4407 kcal/mol

Physical Properties
Molecular Weight: 409.696 g/mol	logS: -8.0679	SlogP: 6.7388	Reactive groups: 0

Topological Properties
Globularity: 0.010573	Sterimol/B1: 2.93066	Sterimol/B2: 2.9731	Sterimol/B3: 3.92534
Sterimol/B4: 6.39789	Sterimol/L: 19.571

Surface and Volume Properties
Accessible surface: 609.909	Positive charged surface: 270.55	Negative charged surface: 339.36	Volume: 345
Hydrophobic surface: 549.328	Hydrophilic surface: 60.581

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.