MMsINC Database Search


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MMsINC code: MMs02604127

Type: Neutral
Formula: C₂₀H₁₅ClO₅

SMILES:

Clc1cc2c(OC(=C(OC(=O)C3OCCC3)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H15ClO5/c21-13-8-9-15-14(11-13)17(22)19(26-20(23)16-7-4-10-24-16)18(25-15)12-5-2-1-3-6-12/h1-3,5-6,8-9,11,16H,4,7,10H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3896 kcal/mol

Physical Properties
Molecular Weight: 370.788 g/mol	logS: -6.35999	SlogP: 4.0061	Reactive groups: 1

Topological Properties
Globularity: 0.0782843	Sterimol/B1: 2.38443	Sterimol/B2: 3.37741	Sterimol/B3: 3.52958
Sterimol/B4: 10.1701	Sterimol/L: 15.2942

Surface and Volume Properties
Accessible surface: 594.599	Positive charged surface: 331.137	Negative charged surface: 263.462	Volume: 324.25
Hydrophobic surface: 527.851	Hydrophilic surface: 66.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.