MMsINC Database Search


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

MMsINC code: MMs01408753

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅

SMILES:

Clc1ccc(cc1)CNC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13ClN2O5/c17-13-5-1-11(2-6-13)9-18-15(20)10-24-16(21)12-3-7-14(8-4-12)19(22)23/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7735 kcal/mol

Physical Properties
Molecular Weight: 348.742 g/mol	logS: -5.2316	SlogP: 2.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0278999	Sterimol/B1: 2.42079	Sterimol/B2: 3.49029	Sterimol/B3: 4.38184
Sterimol/B4: 4.81682	Sterimol/L: 21.4031

Surface and Volume Properties
Accessible surface: 598.096	Positive charged surface: 269.028	Negative charged surface: 329.067	Volume: 296.875
Hydrophobic surface: 420.545	Hydrophilic surface: 177.551

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.