MMsINC Database Search


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MMsINC code: MMs01442440

Type: Neutral
Formula: C₁₉H₁₃ClO₃

SMILES:

Clc1ccc(cc1)C(=O)COC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H13ClO3/c20-15-10-8-14(9-11-15)18(21)12-23-19(22)17-7-3-5-13-4-1-2-6-16(13)17/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.994 kcal/mol

Physical Properties
Molecular Weight: 324.763 g/mol	logS: -6.47803	SlogP: 4.5329	Reactive groups: 0

Topological Properties
Globularity: 0.00254267	Sterimol/B1: 2.1951	Sterimol/B2: 2.54982	Sterimol/B3: 3.23853
Sterimol/B4: 6.76793	Sterimol/L: 18.624

Surface and Volume Properties
Accessible surface: 564.727	Positive charged surface: 254.973	Negative charged surface: 298.682	Volume: 297.5
Hydrophobic surface: 499.966	Hydrophilic surface: 64.761

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.