MMsINC Database Search


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MMsINC code: MMs03540318

Type: Neutral
Formula: C₁₂H₁₃FN₂O₃

SMILES:

FCC(N)(Cc1c2cc(O)ccc2[nH]c1)C(O)=O

InChI:

InChI=1/C12H13FN2O3/c13-6-12(14,11(17)18)4-7-5-15-10-2-1-8(16)3-9(7)10/h1-3,5,15-16H,4,6,14H2,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5772 kcal/mol

Physical Properties
Molecular Weight: 252.245 g/mol	logS: -1.35875	SlogP: 1.16757	Reactive groups: 1

Topological Properties
Globularity: 0.0953764	Sterimol/B1: 3.06998	Sterimol/B2: 3.37497	Sterimol/B3: 4.07325
Sterimol/B4: 5.09927	Sterimol/L: 12.9022

Surface and Volume Properties
Accessible surface: 427.239	Positive charged surface: 259.686	Negative charged surface: 164.785	Volume: 219.25
Hydrophobic surface: 192.357	Hydrophilic surface: 234.882

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03540319
PUBCHEM-ZINC06094151