MMsINC Database Search


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MMsINC code: MMs00622781

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1ccccc1OC(C(=O)Nc1cc([N+](=O)[O-])ccc1C)C

InChI:

InChI=1/C16H15FN2O4/c1-10-7-8-12(19(21)22)9-14(10)18-16(20)11(2)23-15-6-4-3-5-13(15)17/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.863 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.00458	SlogP: 3.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0468868	Sterimol/B1: 1.969	Sterimol/B2: 3.25676	Sterimol/B3: 3.92771
Sterimol/B4: 8.25352	Sterimol/L: 15.8216

Surface and Volume Properties
Accessible surface: 546.727	Positive charged surface: 259.591	Negative charged surface: 287.136	Volume: 281
Hydrophobic surface: 410.062	Hydrophilic surface: 136.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.