MMsINC Database Search


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MMsINC code: MMs02665033

Type: Neutral
Formula: C₁₀H₉ClO₄

SMILES:

Clc1cc(OC(=O)C)ccc1OC(=O)C

InChI:

InChI=1/C10H9ClO4/c1-6(12)14-8-3-4-10(9(11)5-8)15-7(2)13/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3236 kcal/mol

Physical Properties
Molecular Weight: 228.631 g/mol	logS: -2.82621	SlogP: 2.1906	Reactive groups: 0

Topological Properties
Globularity: 0.0594078	Sterimol/B1: 2.6808	Sterimol/B2: 3.46093	Sterimol/B3: 3.49939
Sterimol/B4: 4.86347	Sterimol/L: 13.6462

Surface and Volume Properties
Accessible surface: 428.236	Positive charged surface: 209.907	Negative charged surface: 218.329	Volume: 196.125
Hydrophobic surface: 348.661	Hydrophilic surface: 79.575

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.