MMsINC Database Search


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MMsINC code: MMs03400599

Type: Neutral
Formula: C₁₄H₂₀Cl₂O₂

SMILES:

Clc1cc(OCCCC)c(Cl)cc1OCCCC

InChI:

InChI=1/C14H20Cl2O2/c1-3-5-7-17-13-9-12(16)14(10-11(13)15)18-8-6-4-2/h9-10H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3971 kcal/mol

Physical Properties
Molecular Weight: 291.218 g/mol	logS: -5.04262	SlogP: 5.3512	Reactive groups: 0

Topological Properties
Globularity: 0.0133383	Sterimol/B1: 2.376	Sterimol/B2: 2.37785	Sterimol/B3: 4.96782
Sterimol/B4: 5.23881	Sterimol/L: 19.4512

Surface and Volume Properties
Accessible surface: 565.135	Positive charged surface: 340.253	Negative charged surface: 224.882	Volume: 277.75
Hydrophobic surface: 516.85	Hydrophilic surface: 48.285

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.