MMsINC Database Search


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

MMsINC code: MMs01240961

Type: Neutral
Formula: C₁₅H₁₄NO₄+

SMILES:

O(C(=O)c1cc[n+](cc1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H14NO4/c1-16-9-7-11(8-10-16)14(17)20-13-6-4-3-5-12(13)15(18)19-2/h3-10H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9634 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -2.49215	SlogP: 1.8761	Reactive groups: 0

Topological Properties
Globularity: 0.069571	Sterimol/B1: 3.35304	Sterimol/B2: 4.1043	Sterimol/B3: 5.3843
Sterimol/B4: 5.71869	Sterimol/L: 14.8649

Surface and Volume Properties
Accessible surface: 512.792	Positive charged surface: 380.073	Negative charged surface: 132.719	Volume: 257.125
Hydrophobic surface: 407.179	Hydrophilic surface: 105.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.