MMsINC Database Search


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

MMsINC code: MMs00810565

Type: Neutral
Formula: C₁₅H₁₂ClNO₃

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C15H12ClNO3/c1-18-13-5-3-9(7-14(13)19-2)15-17-11-8-10(16)4-6-12(11)20-15/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.856 kcal/mol

Physical Properties
Molecular Weight: 289.718 g/mol	logS: -5.5356	SlogP: 4.1654	Reactive groups: 0

Topological Properties
Globularity: 0.00693979	Sterimol/B1: 2.37315	Sterimol/B2: 2.38087	Sterimol/B3: 2.47298
Sterimol/B4: 7.25514	Sterimol/L: 16.8288

Surface and Volume Properties
Accessible surface: 522.994	Positive charged surface: 322.855	Negative charged surface: 200.139	Volume: 260.5
Hydrophobic surface: 466.563	Hydrophilic surface: 56.431

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.