MMsINC Database Search


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

MMsINC code: MMs01355011

Type: Neutral
Formula: C₁₅H₁₂ClNO₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1OC(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C15H12ClNO6/c1-21-11-5-9(6-12(8-11)22-2)15(18)23-14-4-3-10(17(19)20)7-13(14)16/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.483 kcal/mol

Physical Properties
Molecular Weight: 337.715 g/mol	logS: -5.12422	SlogP: 3.4846	Reactive groups: 0

Topological Properties
Globularity: 0.0485781	Sterimol/B1: 2.43789	Sterimol/B2: 3.43426	Sterimol/B3: 5.01146
Sterimol/B4: 7.08901	Sterimol/L: 16.6589

Surface and Volume Properties
Accessible surface: 553.896	Positive charged surface: 292.878	Negative charged surface: 261.018	Volume: 280.5
Hydrophobic surface: 427.658	Hydrophilic surface: 126.238

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.