MMsINC Database Search


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MMsINC code: MMs01706614

Type: Neutral
Formula: C₁₄H₁₃FN₂O₄

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1onc(c1)C

InChI:

InChI=1/C14H13FN2O4/c1-9-6-12(21-17-9)14(19)20-8-13(18)16-7-10-2-4-11(15)5-3-10/h2-6H,7-8H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6473 kcal/mol

Physical Properties
Molecular Weight: 292.266 g/mol	logS: -3.11472	SlogP: 1.86172	Reactive groups: 0

Topological Properties
Globularity: 0.0330021	Sterimol/B1: 3.38883	Sterimol/B2: 3.62191	Sterimol/B3: 3.62476
Sterimol/B4: 3.69881	Sterimol/L: 19.3278

Surface and Volume Properties
Accessible surface: 550.331	Positive charged surface: 305.244	Negative charged surface: 245.087	Volume: 257.5
Hydrophobic surface: 419.376	Hydrophilic surface: 130.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.