MMsINC Database Search


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

MMsINC code: MMs01590990

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

Oc1ccc(cc1)C(=O)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H11NO4/c17-13-8-5-12(6-9-13)15(18)10-7-11-3-1-2-4-14(11)16(19)20/h1-10,17H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7999 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.39179	SlogP: 3.1965	Reactive groups: 1

Topological Properties
Globularity: 0.00540772	Sterimol/B1: 2.16961	Sterimol/B2: 2.55646	Sterimol/B3: 2.81788
Sterimol/B4: 6.66003	Sterimol/L: 15.3197

Surface and Volume Properties
Accessible surface: 488.406	Positive charged surface: 215.765	Negative charged surface: 272.642	Volume: 244.875
Hydrophobic surface: 327.435	Hydrophilic surface: 160.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.