MMsINC Database Search


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MMsINC code: MMs01719143

Type: Neutral
Formula: C₁₉H₂₁FN₂O₄

SMILES:

Fc1cc(OC(C(=O)Nc2ccccc2C(CC)C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C19H21FN2O4/c1-4-12(2)15-7-5-6-8-16(15)21-19(23)13(3)26-18-11-14(20)9-10-17(18)22(24)25/h5-13H,4H2,1-3H3,(H,21,23)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.686 kcal/mol

Physical Properties
Molecular Weight: 360.385 g/mol	logS: -6.55024	SlogP: 4.6534	Reactive groups: 0

Topological Properties
Globularity: 0.0707069	Sterimol/B1: 2.08113	Sterimol/B2: 3.50706	Sterimol/B3: 4.62474
Sterimol/B4: 8.86016	Sterimol/L: 15.3794

Surface and Volume Properties
Accessible surface: 618.659	Positive charged surface: 328.928	Negative charged surface: 289.731	Volume: 333.875
Hydrophobic surface: 459.807	Hydrophilic surface: 158.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.