MMsINC Database Search


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MMsINC code: MMs00396462

Type: Ionized
Formula: C₁₀H₁₀FO₃-

SMILES:

Fc1ccccc1OC(CC)C(=O)[O-]

InChI:

InChI=1/C10H11FO3/c1-2-8(10(12)13)14-9-6-4-3-5-7(9)11/h3-6,8H,2H2,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8298 kcal/mol

Physical Properties
Molecular Weight: 197.185 g/mol	logS: -2.51551	SlogP: 0.733	Reactive groups: 0

Topological Properties
Globularity: 0.118632	Sterimol/B1: 2.47854	Sterimol/B2: 2.52081	Sterimol/B3: 4.74556
Sterimol/B4: 6.04276	Sterimol/L: 11.5108

Surface and Volume Properties
Accessible surface: 390.994	Positive charged surface: 200.105	Negative charged surface: 190.889	Volume: 178.875
Hydrophobic surface: 292.652	Hydrophilic surface: 98.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00396461
ASINEX-ZINC04892622