MMsINC Database Search


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

MMsINC code: MMs02250962

Type: Neutral
Formula: C₁₄H₁₁NO₄

SMILES:

OC(=O)c1ccccc1-c1c(cccc1[N+](=O)[O-])C

InChI:

InChI=1/C14H11NO4/c1-9-5-4-8-12(15(18)19)13(9)10-6-2-3-7-11(10)14(16)17/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3326 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -5.04481	SlogP: 3.26842	Reactive groups: 0

Topological Properties
Globularity: 0.380647	Sterimol/B1: 2.16824	Sterimol/B2: 4.16537	Sterimol/B3: 5.36437
Sterimol/B4: 7.84802	Sterimol/L: 12.1286

Surface and Volume Properties
Accessible surface: 434.83	Positive charged surface: 222.691	Negative charged surface: 211.866	Volume: 229.75
Hydrophobic surface: 301.684	Hydrophilic surface: 133.146

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02250963
NCID-ZINC01597028