MMsINC Database Search


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MMsINC code: MMs01240962

Type: Neutral
Formula: C₁₅H₁₄NO₄+

SMILES:

O(C(=O)c1ccc[n+](c1)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C15H14NO4/c1-16-9-5-6-11(10-16)14(17)20-13-8-4-3-7-12(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)=85.7663 kcal/mol

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

Topological Properties
Globularity: 0.109616	Sterimol/B1: 2.38683	Sterimol/B2: 5.40566	Sterimol/B3: 5.69892
Sterimol/B4: 5.85517	Sterimol/L: 14.344

Surface and Volume Properties
Accessible surface: 511.143	Positive charged surface: 377.139	Negative charged surface: 134.004	Volume: 258.875
Hydrophobic surface: 406.901	Hydrophilic surface: 104.242

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

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Ions/Tautomers related molecules: no related molecules available.