MMsINC Database Search


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MMsINC code: MMs02181901

Type: Ionized
Formula: C₁₃H₈NO₄-

SMILES:

O=C([O-])c1ccc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H9NO4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)14(17)18/h1-8H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.652 kcal/mol

Physical Properties
Molecular Weight: 242.21 g/mol	logS: -4.83134	SlogP: 1.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0458845	Sterimol/B1: 2.20245	Sterimol/B2: 2.43562	Sterimol/B3: 3.38256
Sterimol/B4: 6.21582	Sterimol/L: 14.4618

Surface and Volume Properties
Accessible surface: 432.902	Positive charged surface: 161.156	Negative charged surface: 267.004	Volume: 213.5
Hydrophobic surface: 264.632	Hydrophilic surface: 168.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02181900
MDPI-ZINC03848626