MMsINC Database Search


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MMsINC code: MMs00040010

Type: Neutral
Formula: C₁₅H₁₇FN₂O₄

SMILES:

Fc1cc(ccc1)C(=O)NC1CCN(C(=O)C)C1C(OC)=O

InChI:

InChI=1/C15H17FN2O4/c1-9(19)18-7-6-12(13(18)15(21)22-2)17-14(20)10-4-3-5-11(16)8-10/h3-5,8,12-13H,6-7H2,1-2H3,(H,17,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7599 kcal/mol

Physical Properties
Molecular Weight: 308.309 g/mol	logS: -2.65871	SlogP: 0.7179	Reactive groups: 0

Topological Properties
Globularity: 0.11196	Sterimol/B1: 2.77867	Sterimol/B2: 3.65351	Sterimol/B3: 4.60228
Sterimol/B4: 7.52541	Sterimol/L: 15.6485

Surface and Volume Properties
Accessible surface: 545.061	Positive charged surface: 338.469	Negative charged surface: 206.592	Volume: 280.5
Hydrophobic surface: 453.378	Hydrophilic surface: 91.683

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.