MMsINC Database Search


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MMsINC code: MMs02252060

Type: Neutral
Formula: C₁₉H₂₀Cl₂O₂

SMILES:

Clc1ccc(cc1)C(C(OCCCCC)=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H20Cl2O2/c1-2-3-4-13-23-19(22)18(14-5-9-16(20)10-6-14)15-7-11-17(21)12-8-15/h5-12,18H,2-4,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7759 kcal/mol

Physical Properties
Molecular Weight: 351.273 g/mol	logS: -6.49854	SlogP: 5.8587	Reactive groups: 0

Topological Properties
Globularity: 0.0937525	Sterimol/B1: 3.6873	Sterimol/B2: 4.14744	Sterimol/B3: 4.82562
Sterimol/B4: 8.14925	Sterimol/L: 17.7452

Surface and Volume Properties
Accessible surface: 629.569	Positive charged surface: 335.056	Negative charged surface: 294.513	Volume: 330.875
Hydrophobic surface: 580.898	Hydrophilic surface: 48.671

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.