MMsINC Database Search


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MMsINC code: MMs03419557

Type: Neutral
Formula: C₁₅H₁₈FN₃O₄

SMILES:

Fc1cc(N2CC(OC2=O)CNC(=O)C)ccc1C(=O)N(C)C

InChI:

InChI=1/C15H18FN3O4/c1-9(20)17-7-11-8-19(15(22)23-11)10-4-5-12(13(16)6-10)14(21)18(2)3/h4-6,11H,7-8H2,1-3H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.072 kcal/mol

Physical Properties
Molecular Weight: 323.324 g/mol	logS: -2.22169	SlogP: 0.9888	Reactive groups: 0

Topological Properties
Globularity: 0.0301987	Sterimol/B1: 3.32263	Sterimol/B2: 3.44415	Sterimol/B3: 3.84962
Sterimol/B4: 4.15369	Sterimol/L: 18.8329

Surface and Volume Properties
Accessible surface: 561.473	Positive charged surface: 382.003	Negative charged surface: 179.469	Volume: 288.875
Hydrophobic surface: 417.916	Hydrophilic surface: 143.557

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