MMsINC Database Search


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MMsINC code: MMs00739889

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cccc(Cl)c1OCCCCOc1ccccc1OC

InChI:

InChI=1/C17H18Cl2O3/c1-20-15-9-2-3-10-16(15)21-11-4-5-12-22-17-13(18)7-6-8-14(17)19/h2-3,6-10H,4-5,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9108 kcal/mol

Physical Properties
Molecular Weight: 341.234 g/mol	logS: -5.20248	SlogP: 5.24	Reactive groups: 0

Topological Properties
Globularity: 0.0393697	Sterimol/B1: 2.54276	Sterimol/B2: 4.74888	Sterimol/B3: 4.75138
Sterimol/B4: 7.44845	Sterimol/L: 18.5317

Surface and Volume Properties
Accessible surface: 610.302	Positive charged surface: 349.743	Negative charged surface: 260.559	Volume: 311.625
Hydrophobic surface: 590.99	Hydrophilic surface: 19.312

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.