MMsINC Database Search


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MMsINC code: MMs00622794

Type: Neutral
Formula: C₁₉H₁₃ClO₄

SMILES:

Clc1ccccc1C(=O)COC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C19H13ClO4/c20-16-8-4-3-7-14(16)18(22)11-24-19(23)15-9-12-5-1-2-6-13(12)10-17(15)21/h1-10,21H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8087 kcal/mol

Physical Properties
Molecular Weight: 340.762 g/mol	logS: -6.11608	SlogP: 4.2385	Reactive groups: 0

Topological Properties
Globularity: 0.0028649	Sterimol/B1: 2.29651	Sterimol/B2: 2.4529	Sterimol/B3: 2.9535
Sterimol/B4: 7.31963	Sterimol/L: 18.4421

Surface and Volume Properties
Accessible surface: 576.306	Positive charged surface: 279.032	Negative charged surface: 286.203	Volume: 303.75
Hydrophobic surface: 476.099	Hydrophilic surface: 100.207

Pharmacophoric Properties
Hydrogen bond donors: 1	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.