MMsINC Database Search


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MMsINC code: MMs01499059

Type: Neutral
Formula: C₁₉H₁₇FN₂O₅

SMILES:

Fc1cc(OCC(=O)c2cc(n(Cc3occc3)c2C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C19H17FN2O5/c1-12-8-16(13(2)21(12)10-15-4-3-7-26-15)18(23)11-27-19-9-14(20)5-6-17(19)22(24)25/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.596 kcal/mol

Physical Properties
Molecular Weight: 372.352 g/mol	logS: -5.1032	SlogP: 4.32164	Reactive groups: 0

Topological Properties
Globularity: 0.0582357	Sterimol/B1: 2.28679	Sterimol/B2: 2.92974	Sterimol/B3: 4.95546
Sterimol/B4: 7.73254	Sterimol/L: 17.2524

Surface and Volume Properties
Accessible surface: 604.882	Positive charged surface: 293.878	Negative charged surface: 311.004	Volume: 331.5
Hydrophobic surface: 481.433	Hydrophilic surface: 123.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.