MMsINC Database Search


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MMsINC code: MMs01860943

Type: Neutral
Formula: C₁₂H₁₅FN₂O₃

SMILES:

Fc1ccc(cc1)CCNC(=O)NC(C(O)=O)C

InChI:

InChI=1/C12H15FN2O3/c1-8(11(16)17)15-12(18)14-7-6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.8505 kcal/mol

Physical Properties
Molecular Weight: 254.261 g/mol	logS: -2.05173	SlogP: 1.14047	Reactive groups: 1

Topological Properties
Globularity: 0.0452451	Sterimol/B1: 2.17501	Sterimol/B2: 2.7488	Sterimol/B3: 3.70744
Sterimol/B4: 5.16815	Sterimol/L: 16.8842

Surface and Volume Properties
Accessible surface: 489.522	Positive charged surface: 293.484	Negative charged surface: 196.037	Volume: 233.375
Hydrophobic surface: 313.883	Hydrophilic surface: 175.639

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01860944
IBS-ZINC02428380