MMsINC Database Search


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MMsINC code: MMs00745965

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₄

SMILES:

Clc1ccc(Cl)cc1OCCOCCOc1cc(OC)ccc1

InChI:

InChI=1/C17H18Cl2O4/c1-20-14-3-2-4-15(12-14)22-9-7-21-8-10-23-17-11-13(18)5-6-16(17)19/h2-6,11-12H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9733 kcal/mol

Physical Properties
Molecular Weight: 357.233 g/mol	logS: -4.94158	SlogP: 4.4764	Reactive groups: 0

Topological Properties
Globularity: 0.0882926	Sterimol/B1: 2.26875	Sterimol/B2: 3.40328	Sterimol/B3: 5.90894
Sterimol/B4: 7.61842	Sterimol/L: 17.2477

Surface and Volume Properties
Accessible surface: 643.14	Positive charged surface: 380.698	Negative charged surface: 262.441	Volume: 320.25
Hydrophobic surface: 624	Hydrophilic surface: 19.14

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.