MMsINC Database Search


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MMsINC code: MMs00745129

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1ccccc1OCCOc1ccc(cc1OC)C

InChI:

InChI=1/C16H17ClO3/c1-12-7-8-15(16(11-12)18-2)20-10-9-19-14-6-4-3-5-13(14)17/h3-8,11H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7432 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -4.53857	SlogP: 4.11482	Reactive groups: 0

Topological Properties
Globularity: 0.0507113	Sterimol/B1: 3.49362	Sterimol/B2: 3.59694	Sterimol/B3: 4.10103
Sterimol/B4: 6.00458	Sterimol/L: 16.8021

Surface and Volume Properties
Accessible surface: 557.465	Positive charged surface: 344.645	Negative charged surface: 212.82	Volume: 280.5
Hydrophobic surface: 544.389	Hydrophilic surface: 13.076

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.