MMsINC Database Search


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MMsINC code: MMs03537966

Type: Neutral
Formula: C₁₀H₁₁F₂NO₃

SMILES:

Fc1cc(ccc1O)CC(N)(C(O)=O)CF

InChI:

InChI=1/C10H11F2NO3/c11-5-10(13,9(15)16)4-6-1-2-8(14)7(12)3-6/h1-3,14H,4-5,13H2,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2963 kcal/mol

Physical Properties
Molecular Weight: 231.198 g/mol	logS: -1.36383	SlogP: 0.82537	Reactive groups: 1

Topological Properties
Globularity: 0.109156	Sterimol/B1: 2.42033	Sterimol/B2: 2.85422	Sterimol/B3: 3.55416
Sterimol/B4: 5.13843	Sterimol/L: 12.8176

Surface and Volume Properties
Accessible surface: 391.999	Positive charged surface: 217.75	Negative charged surface: 174.25	Volume: 188.75
Hydrophobic surface: 196.23	Hydrophilic surface: 195.769

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

MMs03537967
PUBCHEM-ZINC06091889