MMsINC Database Search


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

MMsINC code: MMs00262266

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc(C(C)C)c(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc
1C

InChI:

InChI=1/C17H15ClN2O6/c1-9(2)14-8-15(18)10(3)4-16(14)26-17(21)11-5-12(19(22)23)7-13(6-11)20(24)25/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.364 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -7.16507	SlogP: 4.80742	Reactive groups: 0

Topological Properties
Globularity: 0.171873	Sterimol/B1: 2.19911	Sterimol/B2: 5.24605	Sterimol/B3: 5.36197
Sterimol/B4: 8.24157	Sterimol/L: 16.2585

Surface and Volume Properties
Accessible surface: 593.202	Positive charged surface: 237.715	Negative charged surface: 355.487	Volume: 319.5
Hydrophobic surface: 368.167	Hydrophilic surface: 225.035

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.