MMsINC Database Search


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MMsINC code: MMs00740103

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1ccccc1OCCCOc1ccccc1OC

InChI:

InChI=1/C16H17ClO3/c1-18-15-9-4-5-10-16(15)20-12-6-11-19-14-8-3-2-7-13(14)17/h2-5,7-10H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.54 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -4.26642	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.00827996	Sterimol/B1: 2.37722	Sterimol/B2: 2.37859	Sterimol/B3: 2.89528
Sterimol/B4: 7.23604	Sterimol/L: 17.1156

Surface and Volume Properties
Accessible surface: 572.826	Positive charged surface: 348.564	Negative charged surface: 224.262	Volume: 280.25
Hydrophobic surface: 557.358	Hydrophilic surface: 15.468

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.