MMsINC Database Search


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MMsINC code: MMs03540316

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1769 kcal/mol

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

Topological Properties
Globularity: 0.101949	Sterimol/B1: 3.18707	Sterimol/B2: 3.46446	Sterimol/B3: 4.06779
Sterimol/B4: 5.108	Sterimol/L: 12.3589

Surface and Volume Properties
Accessible surface: 430.897	Positive charged surface: 262.096	Negative charged surface: 165.219	Volume: 221.5
Hydrophobic surface: 198.207	Hydrophilic surface: 232.69

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

MMs03540317
PUBCHEM-ZINC06094148