MMsINC Database Search


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

MMsINC code: MMs02302752

Type: Tautomer
Formula: C₁₅H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C15H11NO4/c17-15(18)13(11-6-2-1-3-7-11)10-12-8-4-5-9-14(12)16(19)20/h1-10H,(H,17,18)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.083 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.121052	Sterimol/B1: 3.53926	Sterimol/B2: 3.94888	Sterimol/B3: 4.71472
Sterimol/B4: 4.79567	Sterimol/L: 14.2515

Surface and Volume Properties
Accessible surface: 468.149	Positive charged surface: 237.973	Negative charged surface: 230.175	Volume: 241.625
Hydrophobic surface: 329.352	Hydrophilic surface: 138.797

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:

Parent related molecule:

MMs02302751
NCID-ZINC01666555