MMsINC Database Search


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MMsINC code: MMs01314847

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

FC(F)Oc1ccc(cc1)CC(N)C(O)=O

InChI:

InChI=1/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)5-8(13)9(14)15/h1-4,8,10H,5,13H2,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2277 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.24136	SlogP: 1.66227	Reactive groups: 0

Topological Properties
Globularity: 0.0595849	Sterimol/B1: 2.54953	Sterimol/B2: 3.02926	Sterimol/B3: 3.04819
Sterimol/B4: 5.14101	Sterimol/L: 13.9955

Surface and Volume Properties
Accessible surface: 416.828	Positive charged surface: 231.727	Negative charged surface: 185.1	Volume: 193.625
Hydrophobic surface: 188.026	Hydrophilic surface: 228.802

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.