MMsINC Database Search


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MMsINC code: MMs02902471

Type: Ionized
Formula: C₁₀H₁₀FO₂-

SMILES:

Fc1ccc(cc1)C(CC(=O)[O-])C

InChI:

InChI=1/C10H11FO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.461 kcal/mol

Physical Properties
Molecular Weight: 181.186 g/mol	logS: -2.36832	SlogP: 1.0692	Reactive groups: 0

Topological Properties
Globularity: 0.179112	Sterimol/B1: 2.27688	Sterimol/B2: 3.67234	Sterimol/B3: 3.86842
Sterimol/B4: 4.96785	Sterimol/L: 11.9236

Surface and Volume Properties
Accessible surface: 367.386	Positive charged surface: 181.549	Negative charged surface: 185.837	Volume: 170.75
Hydrophobic surface: 259.217	Hydrophilic surface: 108.169

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

MMs02902470
PUBCHEM-ZINC02569325