MMsINC Database Search


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MMsINC code: MMs03537225

Type: Neutral
Formula: C₉H₉F₂NO₃

SMILES:

Fc1cc(cc(F)c1O)CC(N)C(O)=O

InChI:

InChI=1/C9H9F2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2481 kcal/mol

Physical Properties
Molecular Weight: 217.171 g/mol	logS: -1.33512	SlogP: 0.62477	Reactive groups: 0

Topological Properties
Globularity: 0.0826157	Sterimol/B1: 2.42346	Sterimol/B2: 2.70609	Sterimol/B3: 3.73479
Sterimol/B4: 4.93922	Sterimol/L: 12.3621

Surface and Volume Properties
Accessible surface: 387.012	Positive charged surface: 212.75	Negative charged surface: 174.263	Volume: 176.5
Hydrophobic surface: 197.831	Hydrophilic surface: 189.181

Pharmacophoric Properties
Hydrogen bond donors: 4	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.