MMsINC Database Search


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MMsINC code: MMs03441755

Type: Ionized
Formula: C₁₁H₁₂FN₂O₃-

SMILES:

Fc1ccc(cc1)CNC(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C11H13FN2O3/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,15,16)(H2,13,14,17)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.12428 kcal/mol

Physical Properties
Molecular Weight: 239.226 g/mol	logS: -2.25071	SlogP: 0.0297	Reactive groups: 1

Topological Properties
Globularity: 0.0893239	Sterimol/B1: 2.47946	Sterimol/B2: 3.19265	Sterimol/B3: 3.95273
Sterimol/B4: 4.83778	Sterimol/L: 14.8214

Surface and Volume Properties
Accessible surface: 457.425	Positive charged surface: 244.783	Negative charged surface: 212.641	Volume: 214.125
Hydrophobic surface: 291.446	Hydrophilic surface: 165.979

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03441754
PUBCHEM-ZINC05912618