MMsINC Database Search


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MMsINC code: MMs02578745

Type: Neutral
Formula: C₂₀H₂₀ClO₄+

SMILES:

Clc1cc2c([o+]c(cc2OCC)-c2cc(OC)c(OC)cc2)cc1C

InChI:

InChI=1/C20H20ClO4/c1-5-24-18-11-17(13-6-7-16(22-3)20(9-13)23-4)25-19-8-12(2)15(21)10-14(18)19/h6-11H,5H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.937 kcal/mol

Physical Properties
Molecular Weight: 359.829 g/mol	logS: -6.87275	SlogP: 5.75862	Reactive groups: 0

Topological Properties
Globularity: 0.0129417	Sterimol/B1: 2.37918	Sterimol/B2: 2.41097	Sterimol/B3: 2.50615
Sterimol/B4: 10.9148	Sterimol/L: 17.2333

Surface and Volume Properties
Accessible surface: 634.243	Positive charged surface: 412.622	Negative charged surface: 209.961	Volume: 338
Hydrophobic surface: 574.625	Hydrophilic surface: 59.618

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.