MMsINC Database Search


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

MMsINC code: MMs01378178

Type: Neutral
Formula: C₁₆H₁₁NO₄

SMILES:

O1C\C(=C\c2ccccc2[N+](=O)[O-])\C(=O)c2c1cccc2

InChI:

InChI=1/C16H11NO4/c18-16-12(10-21-15-8-4-2-6-13(15)16)9-11-5-1-3-7-14(11)17(19)20/h1-9H,10H2/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.024 kcal/mol

Physical Properties
Molecular Weight: 281.267 g/mol	logS: -4.96255	SlogP: 3.2535	Reactive groups: 1

Topological Properties
Globularity: 0.0440509	Sterimol/B1: 2.0981	Sterimol/B2: 2.44187	Sterimol/B3: 3.8412
Sterimol/B4: 6.86983	Sterimol/L: 14.2207

Surface and Volume Properties
Accessible surface: 472.918	Positive charged surface: 238.253	Negative charged surface: 234.665	Volume: 250.25
Hydrophobic surface: 355.176	Hydrophilic surface: 117.742

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.