MMsINC Database Search


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MMsINC code: MMs00489519

Type: Neutral
Formula: C₁₄H₁₅FN₂O₄

SMILES:

Fc1ccc(N2C(=O)C(NCC(OCC)=O)CC2=O)cc1

InChI:

InChI=1/C14H15FN2O4/c1-2-21-13(19)8-16-11-7-12(18)17(14(11)20)10-5-3-9(15)4-6-10/h3-6,11,16H,2,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1598 kcal/mol

Physical Properties
Molecular Weight: 294.282 g/mol	logS: -2.69635	SlogP: 0.6103	Reactive groups: 1

Topological Properties
Globularity: 0.0441953	Sterimol/B1: 2.48293	Sterimol/B2: 3.3874	Sterimol/B3: 3.65542
Sterimol/B4: 6.28032	Sterimol/L: 17.0134

Surface and Volume Properties
Accessible surface: 536.47	Positive charged surface: 320.64	Negative charged surface: 215.829	Volume: 259
Hydrophobic surface: 384.64	Hydrophilic surface: 151.83

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.