MMsINC Database Search


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MMsINC code: MMs01972630

Type: Neutral
Formula: C₁₅H₁₇FN₂O₃

SMILES:

Fc1cc(ccc1)C1NC(=O)N(CC)C(C)=C1C(OC)=O

InChI:

InChI=1/C15H17FN2O3/c1-4-18-9(2)12(14(19)21-3)13(17-15(18)20)10-6-5-7-11(16)8-10/h5-8,13H,4H2,1-3H3,(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.459 kcal/mol

Physical Properties
Molecular Weight: 292.31 g/mol	logS: -3.03376	SlogP: 2.4544	Reactive groups: 0

Topological Properties
Globularity: 0.167675	Sterimol/B1: 2.67089	Sterimol/B2: 4.0638	Sterimol/B3: 4.75226
Sterimol/B4: 6.16386	Sterimol/L: 12.802

Surface and Volume Properties
Accessible surface: 485.996	Positive charged surface: 321.508	Negative charged surface: 164.487	Volume: 267.875
Hydrophobic surface: 385.592	Hydrophilic surface: 100.404

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.