MMsINC Database Search


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

MMsINC code: MMs01416295

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)Nc1ccc(cc1)C(=O)N(C)C

InChI:

InChI=1/C17H16ClN3O5/c1-20(2)17(23)11-3-5-12(6-4-11)19-16(22)10-26-15-8-7-13(21(24)25)9-14(15)18/h3-9H,10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.052 kcal/mol

Physical Properties
Molecular Weight: 377.784 g/mol	logS: -4.99635	SlogP: 2.9675	Reactive groups: 0

Topological Properties
Globularity: 0.0198759	Sterimol/B1: 3.41953	Sterimol/B2: 3.59853	Sterimol/B3: 3.97671
Sterimol/B4: 5.57919	Sterimol/L: 20.7972

Surface and Volume Properties
Accessible surface: 623.222	Positive charged surface: 338.012	Negative charged surface: 285.209	Volume: 322.25
Hydrophobic surface: 457.641	Hydrophilic surface: 165.581

Pharmacophoric Properties
Hydrogen bond donors: 1	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.