MMsINC Database Search


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MMsINC code: MMs02600001

Type: Neutral
Formula: C₁₇H₁₇ClO₃

SMILES:

Clc1ccc(cc1)COC(=O)CCCOc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3866 kcal/mol

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

Topological Properties
Globularity: 0.0307128	Sterimol/B1: 3.3153	Sterimol/B2: 3.61813	Sterimol/B3: 3.61919
Sterimol/B4: 4.82499	Sterimol/L: 20.4668

Surface and Volume Properties
Accessible surface: 598.129	Positive charged surface: 324.594	Negative charged surface: 273.535	Volume: 291.5
Hydrophobic surface: 547.046	Hydrophilic surface: 51.083

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.