MMsINC Database Search


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MMsINC code: MMs03782278

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

Fc1cc(F)ncc1C1OC(CO)C(O)C1

InChI:

InChI=1/C10H11F2NO3/c11-6-1-10(12)13-3-5(6)8-2-7(15)9(4-14)16-8/h1,3,7-9,14-15H,2,4H2/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5086 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.08969	SlogP: 0.6385	Reactive groups: 0

Topological Properties
Globularity: 0.0777834	Sterimol/B1: 2.77033	Sterimol/B2: 3.26586	Sterimol/B3: 4.2002
Sterimol/B4: 4.43117	Sterimol/L: 12.1206

Surface and Volume Properties
Accessible surface: 403.397	Positive charged surface: 251.962	Negative charged surface: 151.435	Volume: 192.375
Hydrophobic surface: 261.98	Hydrophilic surface: 141.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.