MMsINC Database Search


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MMsINC code: MMs00733507

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₂

SMILES:

Clc1ccccc1OCCCCCCOc1ccccc1Cl

InChI:

InChI=1/C18H20Cl2O2/c19-15-9-3-5-11-17(15)21-13-7-1-2-8-14-22-18-12-6-4-10-16(18)20/h3-6,9-12H,1-2,7-8,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6247 kcal/mol

Physical Properties
Molecular Weight: 339.262 g/mol	logS: -5.55564	SlogP: 6.0116	Reactive groups: 0

Topological Properties
Globularity: 0.00774804	Sterimol/B1: 2.37455	Sterimol/B2: 2.3784	Sterimol/B3: 3.67338
Sterimol/B4: 6.48856	Sterimol/L: 21.1375

Surface and Volume Properties
Accessible surface: 635.299	Positive charged surface: 341.487	Negative charged surface: 293.812	Volume: 325.25
Hydrophobic surface: 632.041	Hydrophilic surface: 3.2579999999999

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.