MMsINC Database Search


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MMsINC code: MMs02356684

Type: Neutral
Formula: C₁₁H₁₅ClO₃

SMILES:

Clc1ccc(OCCOCCOC)cc1

InChI:

InChI=1/C11H15ClO3/c1-13-6-7-14-8-9-15-11-4-2-10(12)3-5-11/h2-5H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4304 kcal/mol

Physical Properties
Molecular Weight: 230.691 g/mol	logS: -2.45483	SlogP: 2.3818	Reactive groups: 0

Topological Properties
Globularity: 0.086273	Sterimol/B1: 2.29548	Sterimol/B2: 2.53848	Sterimol/B3: 4.5454
Sterimol/B4: 5.97828	Sterimol/L: 15.7938

Surface and Volume Properties
Accessible surface: 490.588	Positive charged surface: 337.405	Negative charged surface: 153.183	Volume: 220.875
Hydrophobic surface: 472.482	Hydrophilic surface: 18.106

Pharmacophoric Properties
Hydrogen bond donors: 0	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.