MMsINC Database Search


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MMsINC code: MMs03537967

Type: Ionized
Formula: C₁₀H₁₀F₂NO₃-

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)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8565 kcal/mol

Physical Properties
Molecular Weight: 230.19 g/mol	logS: -1.62428	SlogP: -0.50933	Reactive groups: 1

Topological Properties
Globularity: 0.125894	Sterimol/B1: 2.48071	Sterimol/B2: 3.15813	Sterimol/B3: 3.47643
Sterimol/B4: 5.14777	Sterimol/L: 12.4465

Surface and Volume Properties
Accessible surface: 390.986	Positive charged surface: 199.991	Negative charged surface: 190.995	Volume: 190.5
Hydrophobic surface: 206.821	Hydrophilic surface: 184.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03537966
PUBCHEM-ZINC06091889