MMsINC Database Search


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MMsINC code: MMs00698544

Type: Neutral
Formula: C₂₀H₁₅Cl₃O₃

SMILES:

Clc1cc2C3=C(CCCC3)C(Oc2cc1OCc1cc(Cl)c(Cl)cc1)=O

InChI:

InChI=1/C20H15Cl3O3/c21-15-6-5-11(7-16(15)22)10-25-19-9-18-14(8-17(19)23)12-3-1-2-4-13(12)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)=88.7491 kcal/mol

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

Topological Properties
Globularity: 0.0404002	Sterimol/B1: 2.44848	Sterimol/B2: 4.79253	Sterimol/B3: 5.47994
Sterimol/B4: 5.90774	Sterimol/L: 19.5802

Surface and Volume Properties
Accessible surface: 621.01	Positive charged surface: 282.662	Negative charged surface: 338.348	Volume: 342.875
Hydrophobic surface: 559.248	Hydrophilic surface: 61.762

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.