MMsINC Database Search


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MMsINC code: MMs01570810

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1cc(OC(C(=O)Nc2cc(ccc2)C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15FN2O4/c1-10-4-3-5-13(8-10)18-16(20)11(2)23-15-9-12(17)6-7-14(15)19(21)22/h3-9,11H,1-2H3,(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.288 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.31803	SlogP: 3.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0571467	Sterimol/B1: 2.21991	Sterimol/B2: 3.44881	Sterimol/B3: 5.19261
Sterimol/B4: 6.12348	Sterimol/L: 16.5612

Surface and Volume Properties
Accessible surface: 549.421	Positive charged surface: 275.494	Negative charged surface: 273.927	Volume: 279.75
Hydrophobic surface: 421.805	Hydrophilic surface: 127.616

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