MMsINC Database Search


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MMsINC code: MMs00733461

Type: Neutral
Formula: C₁₇H₁₈Cl₂O₂

SMILES:

Clc1ccc(OCCCCCOc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C17H18Cl2O2/c18-14-4-8-16(9-5-14)20-12-2-1-3-13-21-17-10-6-15(19)7-11-17/h4-11H,1-3,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.476 kcal/mol

Physical Properties
Molecular Weight: 325.235 g/mol	logS: -5.35387	SlogP: 5.6215	Reactive groups: 0

Topological Properties
Globularity: 0.00790307	Sterimol/B1: 2.37468	Sterimol/B2: 2.37692	Sterimol/B3: 2.56452
Sterimol/B4: 5.3313	Sterimol/L: 21.7951

Surface and Volume Properties
Accessible surface: 608.55	Positive charged surface: 311.994	Negative charged surface: 296.556	Volume: 307.375
Hydrophobic surface: 595.957	Hydrophilic surface: 12.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.