MMsINC Database Search


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MMsINC code: MMs03724600

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)cc(C)c1OCCCOc1ccc(OC)cc1

InChI:

InChI=1/C17H18Cl2O3/c1-12-10-13(18)11-16(19)17(12)22-9-3-8-21-15-6-4-14(20-2)5-7-15/h4-7,10-11H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1606 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.16118	SlogP: 5.15832	Reactive groups: 0

Topological Properties
Globularity: 0.0635349	Sterimol/B1: 2.17352	Sterimol/B2: 3.62973	Sterimol/B3: 5.04511
Sterimol/B4: 7.15155	Sterimol/L: 19.4885

Surface and Volume Properties
Accessible surface: 601.399	Positive charged surface: 332.567	Negative charged surface: 268.833	Volume: 315
Hydrophobic surface: 580.058	Hydrophilic surface: 21.341

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.