MMsINC Database Search


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MMsINC code: MMs02578755

Type: Neutral
Formula: C₁₉H₁₇Cl₂O₄+

SMILES:

Clc1cc(Cl)cc2c1[o+]c(cc2OCC)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H17Cl2O4/c1-4-24-17-10-16(11-5-6-15(22-2)18(7-11)23-3)25-19-13(17)8-12(20)9-14(19)21/h5-10H,4H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.749 kcal/mol

Physical Properties
Molecular Weight: 380.247 g/mol	logS: -7.44657	SlogP: 6.1036	Reactive groups: 0

Topological Properties
Globularity: 0.0114141	Sterimol/B1: 2.37723	Sterimol/B2: 2.38149	Sterimol/B3: 2.52128
Sterimol/B4: 10.1457	Sterimol/L: 16.2693

Surface and Volume Properties
Accessible surface: 613.565	Positive charged surface: 360.931	Negative charged surface: 241.813	Volume: 334.875
Hydrophobic surface: 553.726	Hydrophilic surface: 59.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.