MMsINC Database Search


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

MMsINC code: MMs00777572

Type: Ionized
Formula: C₁₆H₁₀ClN₂O₅-

SMILES:

Clc1cc(NC(=O)\C=C\c2cc([N+](=O)[O-])ccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C16H11ClN2O5/c17-11-5-6-13(16(21)22)14(9-11)18-15(20)7-4-10-2-1-3-12(8-10)19(23)24/h1-9H,(H,18,20)(H,21,22)/p-1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8785 kcal/mol

Physical Properties
Molecular Weight: 345.718 g/mol	logS: -5.61506	SlogP: 2.2636	Reactive groups: 0

Topological Properties
Globularity: 0.0418907	Sterimol/B1: 2.27269	Sterimol/B2: 3.75971	Sterimol/B3: 4.93075
Sterimol/B4: 6.29094	Sterimol/L: 17.5407

Surface and Volume Properties
Accessible surface: 562.611	Positive charged surface: 201.818	Negative charged surface: 360.793	Volume: 288.25
Hydrophobic surface: 364.283	Hydrophilic surface: 198.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs00777571
CHEMBRIDGE-ZINC04695747