MMsINC Database Search


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MMsINC code: MMs00747232

Type: Neutral
Formula: C₁₇H₁₉ClO₃

SMILES:

Clc1ccc(cc1OCCOc1ccc(cc1OC)C)C

InChI:

InChI=1/C17H19ClO3/c1-12-4-6-14(18)16(10-12)21-9-8-20-15-7-5-13(2)11-17(15)19-3/h4-7,10-11H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2587 kcal/mol

Physical Properties
Molecular Weight: 306.789 g/mol	logS: -5.01249	SlogP: 4.42324	Reactive groups: 0

Topological Properties
Globularity: 0.057213	Sterimol/B1: 3.41796	Sterimol/B2: 4.07287	Sterimol/B3: 4.47781
Sterimol/B4: 6.00194	Sterimol/L: 17.1417

Surface and Volume Properties
Accessible surface: 587.964	Positive charged surface: 369.61	Negative charged surface: 218.354	Volume: 297.25
Hydrophobic surface: 574.887	Hydrophilic surface: 13.077

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.