MMsINC Database Search


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MMsINC code: MMs02604542

Type: Neutral
Formula: C₂₁H₁₃ClO₅

SMILES:

Clc1cc2c(OC(=C(OCC(=O)c3ccccc3)C2=O)c2occc2)cc1

InChI:

InChI=1/C21H13ClO5/c22-14-8-9-17-15(11-14)19(24)21(20(27-17)18-7-4-10-25-18)26-12-16(23)13-5-2-1-3-6-13/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.914 kcal/mol

Physical Properties
Molecular Weight: 380.783 g/mol	logS: -7.22001	SlogP: 4.7764	Reactive groups: 1

Topological Properties
Globularity: 0.0664782	Sterimol/B1: 3.1663	Sterimol/B2: 4.28368	Sterimol/B3: 5.03569
Sterimol/B4: 8.18742	Sterimol/L: 17.0952

Surface and Volume Properties
Accessible surface: 615.235	Positive charged surface: 282.329	Negative charged surface: 332.906	Volume: 331.875
Hydrophobic surface: 544.74	Hydrophilic surface: 70.495

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.