MMsINC Database Search


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MMsINC code: MMs02217402

Type: Neutral
Formula: C₁₀H₁₁ClO₃

SMILES:

Clc1ccc(OCC(OCC)=O)cc1

InChI:

InChI=1/C10H11ClO3/c1-2-13-10(12)7-14-9-5-3-8(11)4-6-9/h3-6H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4357 kcal/mol

Physical Properties
Molecular Weight: 214.648 g/mol	logS: -2.90493	SlogP: 2.2819	Reactive groups: 1

Topological Properties
Globularity: 0.0138295	Sterimol/B1: 2.37548	Sterimol/B2: 2.37662	Sterimol/B3: 3.32952
Sterimol/B4: 4.46685	Sterimol/L: 15.9477

Surface and Volume Properties
Accessible surface: 436.547	Positive charged surface: 237.305	Negative charged surface: 199.242	Volume: 195.375
Hydrophobic surface: 362.233	Hydrophilic surface: 74.314

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.