MMsINC Database Search


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MMsINC code: MMs01514431

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1cc(OCC(=O)Nc2cccc(C)c2C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15FN2O4/c1-10-4-3-5-13(11(10)2)18-16(20)9-23-15-8-12(17)6-7-14(15)19(21)22/h3-8H,9H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.153 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.15129	SlogP: 3.36824	Reactive groups: 0

Topological Properties
Globularity: 0.0160619	Sterimol/B1: 2.27759	Sterimol/B2: 3.02171	Sterimol/B3: 3.97372
Sterimol/B4: 5.45512	Sterimol/L: 16.9737

Surface and Volume Properties
Accessible surface: 541.415	Positive charged surface: 277.948	Negative charged surface: 263.466	Volume: 283.625
Hydrophobic surface: 432.668	Hydrophilic surface: 108.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.