MMsINC Database Search


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MMsINC code: MMs02575964

Type: Neutral
Formula: C₂₄H₁₇ClO₄

SMILES:

Clc1ccccc1C1=COc2c(ccc(OC(=O)CCc3ccccc3)c2)C1=O

InChI:

InChI=1/C24H17ClO4/c25-21-9-5-4-8-18(21)20-15-28-22-14-17(11-12-19(22)24(20)27)29-23(26)13-10-16-6-2-1-3-7-16/h1-9,11-12,14-15H,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.479 kcal/mol

Physical Properties
Molecular Weight: 404.849 g/mol	logS: -7.05102	SlogP: 5.49437	Reactive groups: 1

Topological Properties
Globularity: 0.0277978	Sterimol/B1: 3.33407	Sterimol/B2: 3.52038	Sterimol/B3: 4.34712
Sterimol/B4: 5.25013	Sterimol/L: 22.5466

Surface and Volume Properties
Accessible surface: 674.621	Positive charged surface: 341.903	Negative charged surface: 332.718	Volume: 372
Hydrophobic surface: 615.107	Hydrophilic surface: 59.514

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.