MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02578736

Type: Neutral
Formula: C₁₈H₁₆ClO₃+

SMILES:

Clc1cc2c([o+]c(cc2OCC)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H16ClO3/c1-3-21-18-11-17(12-4-7-14(20-2)8-5-12)22-16-9-6-13(19)10-15(16)18/h4-11H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.17 kcal/mol

Physical Properties
Molecular Weight: 315.776 g/mol	logS: -6.6619	SlogP: 5.4416	Reactive groups: 0

Topological Properties
Globularity: 0.00945277	Sterimol/B1: 2.37644	Sterimol/B2: 2.38147	Sterimol/B3: 2.42704
Sterimol/B4: 9.84651	Sterimol/L: 17.1572

Surface and Volume Properties
Accessible surface: 566.121	Positive charged surface: 325.107	Negative charged surface: 229.354	Volume: 296.375
Hydrophobic surface: 513.369	Hydrophilic surface: 52.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.