MMsINC Database Search


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

MMsINC code: MMs02360951

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)\C(=C\c1ccc([N+](=O)[O-])cc1)\c1ccccc1C

InChI:

InChI=1/C16H13NO4/c1-11-4-2-3-5-14(11)15(16(18)19)10-12-6-8-13(9-7-12)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.058 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.90174	SlogP: 3.52842	Reactive groups: 0

Topological Properties
Globularity: 0.0746243	Sterimol/B1: 2.17708	Sterimol/B2: 2.34476	Sterimol/B3: 5.06353
Sterimol/B4: 6.11095	Sterimol/L: 15.8151

Surface and Volume Properties
Accessible surface: 486.364	Positive charged surface: 243.064	Negative charged surface: 243.3	Volume: 261.5
Hydrophobic surface: 339.52	Hydrophilic surface: 146.844

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

MMs02360952
NCID-ZINC01746882