MMsINC Database Search


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MMsINC code: MMs01314900

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

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

InChI:

InChI=1/C10H11F2NO3/c11-10(12)16-7-3-1-6(2-4-7)8(13)5-9(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)=37.208 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.06181	SlogP: 2.2779	Reactive groups: 0

Topological Properties
Globularity: 0.0817633	Sterimol/B1: 2.58912	Sterimol/B2: 3.18071	Sterimol/B3: 3.67963
Sterimol/B4: 4.84818	Sterimol/L: 14.0981

Surface and Volume Properties
Accessible surface: 408.212	Positive charged surface: 220.781	Negative charged surface: 187.431	Volume: 192.625
Hydrophobic surface: 185.346	Hydrophilic surface: 222.866

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.