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MMsINC code: MMs03150860

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1ccc(cc1)C(NCc1ccccc1[N+](=O)[O-])CC(O)=O

InChI:

InChI=1/C16H15FN2O4/c17-13-7-5-11(6-8-13)14(9-16(20)21)18-10-12-3-1-2-4-15(12)19(22)23/h1-8,14,18H,9-10H2,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0305 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -3.85625	SlogP: 3.4014	Reactive groups: 0

Topological Properties
Globularity: 0.147311	Sterimol/B1: 2.66587	Sterimol/B2: 3.28893	Sterimol/B3: 5.23876
Sterimol/B4: 6.76966	Sterimol/L: 13.9225

Surface and Volume Properties
Accessible surface: 529.63	Positive charged surface: 264.943	Negative charged surface: 264.687	Volume: 281.25
Hydrophobic surface: 381.237	Hydrophilic surface: 148.393

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.