MMsINC Database Search


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MMsINC code: MMs02600000

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccccc1COC(=O)CCCOc1ccccc1

InChI:

InChI=1/C17H17ClO3/c18-16-10-5-4-7-14(16)13-21-17(19)11-6-12-20-15-8-2-1-3-9-15/h1-5,7-10H,6,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7578 kcal/mol

Physical Properties
Molecular Weight: 304.773 g/mol	logS: -4.42931	SlogP: 4.5088	Reactive groups: 1

Topological Properties
Globularity: 0.00643764	Sterimol/B1: 2.37362	Sterimol/B2: 2.37885	Sterimol/B3: 3.59969
Sterimol/B4: 5.49583	Sterimol/L: 19.5242

Surface and Volume Properties
Accessible surface: 585.536	Positive charged surface: 317.58	Negative charged surface: 267.957	Volume: 292.875
Hydrophobic surface: 540.463	Hydrophilic surface: 45.073

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.