MMsINC Database Search


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MMsINC code: MMs00752350

Type: Neutral
Formula: C₁₈H₂₀Cl₂O₂

SMILES:

Clc1cc(ccc1OCCCCOc1ccc(cc1Cl)C)C

InChI:

InChI=1/C18H20Cl2O2/c1-13-5-7-17(15(19)11-13)21-9-3-4-10-22-18-8-6-14(2)12-16(18)20/h5-8,11-12H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6537 kcal/mol

Physical Properties
Molecular Weight: 339.262 g/mol	logS: -6.09994	SlogP: 5.84824	Reactive groups: 0

Topological Properties
Globularity: 0.00750242	Sterimol/B1: 2.37824	Sterimol/B2: 2.51206	Sterimol/B3: 4.77646
Sterimol/B4: 5.86492	Sterimol/L: 20.7877

Surface and Volume Properties
Accessible surface: 630.989	Positive charged surface: 339.295	Negative charged surface: 291.694	Volume: 323.75
Hydrophobic surface: 628.168	Hydrophilic surface: 2.821

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.