MMsINC Database Search


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MMsINC code: MMs01570845

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1cc(OCC(=O)Nc2ccccc2CC)c([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.219 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.19259	SlogP: 3.31377	Reactive groups: 0

Topological Properties
Globularity: 0.0220558	Sterimol/B1: 2.33618	Sterimol/B2: 2.51994	Sterimol/B3: 3.43793
Sterimol/B4: 7.50802	Sterimol/L: 15.8863

Surface and Volume Properties
Accessible surface: 546.541	Positive charged surface: 283.625	Negative charged surface: 262.916	Volume: 281.5
Hydrophobic surface: 421.22	Hydrophilic surface: 125.321

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.