MMsINC Database Search


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

MMsINC code: MMs02630035

Type: Neutral
Formula: C₁₆H₁₂N₂O₅

SMILES:

OC(=O)\C=C\C(=O)Nc1ccc(cc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O5/c19-15(9-10-16(20)21)17-13-5-1-11(2-6-13)12-3-7-14(8-4-12)18(22)23/h1-10H,(H,17,19)(H,20,21)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5333 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -5.30524	SlogP: 2.8411	Reactive groups: 0

Topological Properties
Globularity: 0.00769978	Sterimol/B1: 2.5282	Sterimol/B2: 2.63885	Sterimol/B3: 2.69418
Sterimol/B4: 5.4892	Sterimol/L: 20.0512

Surface and Volume Properties
Accessible surface: 544.571	Positive charged surface: 231.368	Negative charged surface: 302.132	Volume: 274.375
Hydrophobic surface: 312.889	Hydrophilic surface: 231.682

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02630036
PUBCHEM-ZINC00047977