MMsINC Database Search


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MMsINC code: MMs02355159

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1ccccc1OCCOC(=O)C

InChI:

InChI=1/C10H11ClO3/c1-8(12)13-6-7-14-10-5-3-2-4-9(10)11/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6045 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.58508	SlogP: 2.2819	Reactive groups: 0

Topological Properties
Globularity: 0.0555069	Sterimol/B1: 2.47938	Sterimol/B2: 3.67064	Sterimol/B3: 4.00425
Sterimol/B4: 4.64093	Sterimol/L: 13.9415

Surface and Volume Properties
Accessible surface: 436.996	Positive charged surface: 241.489	Negative charged surface: 195.507	Volume: 195.5
Hydrophobic surface: 388.753	Hydrophilic surface: 48.243

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.