MMsINC Database Search


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MMsINC code: MMs00740050

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₃

SMILES:

Clc1c(OCCCCOc2ccccc2OC)cccc1Cl

InChI:

InChI=1/C17H18Cl2O3/c1-20-14-8-2-3-9-15(14)21-11-4-5-12-22-16-10-6-7-13(18)17(16)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)=85.6476 kcal/mol

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

Topological Properties
Globularity: 0.00818145	Sterimol/B1: 2.37628	Sterimol/B2: 2.37849	Sterimol/B3: 2.54725
Sterimol/B4: 7.4904	Sterimol/L: 19.3366

Surface and Volume Properties
Accessible surface: 613.419	Positive charged surface: 356.657	Negative charged surface: 256.761	Volume: 313.375
Hydrophobic surface: 598.456	Hydrophilic surface: 14.963

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.