MMsINC Database Search


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MMsINC code: MMs00226391

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1cc(OCC(Oc2cc3OC(=O)C4=C(CCC4)c3cc2)=O)ccc1

InChI:

InChI=1/C20H15ClO5/c21-12-3-1-4-13(9-12)24-11-19(22)25-14-7-8-16-15-5-2-6-17(15)20(23)26-18(16)10-14/h1,3-4,7-10H,2,5-6,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.726 kcal/mol

Physical Properties
Molecular Weight: 370.788 g/mol	logS: -6.4567	SlogP: 4.1809	Reactive groups: 0

Topological Properties
Globularity: 0.0375371	Sterimol/B1: 2.1705	Sterimol/B2: 2.75353	Sterimol/B3: 4.90363
Sterimol/B4: 5.59265	Sterimol/L: 19.7142

Surface and Volume Properties
Accessible surface: 620.215	Positive charged surface: 329.136	Negative charged surface: 291.079	Volume: 326.75
Hydrophobic surface: 513.254	Hydrophilic surface: 106.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.