MMsINC Database Search


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

MMsINC code: MMs01483578

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₆

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C17H15ClN2O6/c1-10(26-17(22)11-3-5-12(18)6-4-11)16(21)19-14-9-13(20(23)24)7-8-15(14)25-2/h3-10H,1-2H3,(H,19,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.033 kcal/mol

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

Topological Properties
Globularity: 0.0615032	Sterimol/B1: 2.09788	Sterimol/B2: 3.63595	Sterimol/B3: 5.85665
Sterimol/B4: 7.50621	Sterimol/L: 17.6068

Surface and Volume Properties
Accessible surface: 619.797	Positive charged surface: 301.427	Negative charged surface: 318.37	Volume: 324.75
Hydrophobic surface: 447.206	Hydrophilic surface: 172.591

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.