MMsINC Database Search


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MMsINC code: MMs00740007

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1cc(Cl)ccc1OCCCCOc1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0791 kcal/mol

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

Topological Properties
Globularity: 0.00704068	Sterimol/B1: 2.37446	Sterimol/B2: 2.38094	Sterimol/B3: 3.15249
Sterimol/B4: 5.88627	Sterimol/L: 21.7022

Surface and Volume Properties
Accessible surface: 620.649	Positive charged surface: 346.65	Negative charged surface: 274	Volume: 313.375
Hydrophobic surface: 601.25	Hydrophilic surface: 19.399

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.