MMsINC Database Search


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

MMsINC code: MMs01584546

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1cc([N+](=O)[O-])ccc1NC(=O)C(OC(=O)c1ccccc1OC)C

InChI:

InChI=1/C17H15ClN2O6/c1-10(26-17(22)12-5-3-4-6-15(12)25-2)16(21)19-14-8-7-11(20(23)24)9-13(14)18/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.835 kcal/mol

Physical Properties
Molecular Weight: 378.768 g/mol	logS: -5.66515	SlogP: 3.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0384985	Sterimol/B1: 2.3879	Sterimol/B2: 2.74911	Sterimol/B3: 4.95543
Sterimol/B4: 7.07571	Sterimol/L: 18.6511

Surface and Volume Properties
Accessible surface: 618.537	Positive charged surface: 313.243	Negative charged surface: 305.294	Volume: 324.25
Hydrophobic surface: 451.388	Hydrophilic surface: 167.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.