MMsINC Database Search


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MMsINC code: MMs02067152

Type: Neutral
Formula: C₁₄H₁₉FN₂O₅

SMILES:

Fc1ccc(NC(=O)CC(NCCOCCO)C(O)=O)cc1

InChI:

InChI=1/C14H19FN2O5/c15-10-1-3-11(4-2-10)17-13(19)9-12(14(20)21)16-5-7-22-8-6-18/h1-4,12,16,18H,5-9H2,(H,17,19)(H,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0325 kcal/mol

Physical Properties
Molecular Weight: 314.313 g/mol	logS: -1.46675	SlogP: 0.206	Reactive groups: 0

Topological Properties
Globularity: 0.109776	Sterimol/B1: 2.44581	Sterimol/B2: 4.91391	Sterimol/B3: 5.29072
Sterimol/B4: 7.49884	Sterimol/L: 13.2097

Surface and Volume Properties
Accessible surface: 572.25	Positive charged surface: 400.513	Negative charged surface: 171.737	Volume: 285.375
Hydrophobic surface: 395.104	Hydrophilic surface: 177.146

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.