MMsINC Database Search


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MMsINC code: MMs00427831

Type: Ionized
Formula: C₁₁H₁₂FO₂-

SMILES:

Fc1ccc(cc1C)CCCC(=O)[O-]

InChI:

InChI=1/C11H13FO2/c1-8-7-9(5-6-10(8)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2272 kcal/mol

Physical Properties
Molecular Weight: 195.213 g/mol	logS: -2.52879	SlogP: 1.20669	Reactive groups: 0

Topological Properties
Globularity: 0.0823962	Sterimol/B1: 2.43328	Sterimol/B2: 3.29127	Sterimol/B3: 3.77386
Sterimol/B4: 6.01508	Sterimol/L: 13.1412

Surface and Volume Properties
Accessible surface: 407.906	Positive charged surface: 227.095	Negative charged surface: 180.811	Volume: 189
Hydrophobic surface: 308.782	Hydrophilic surface: 99.124

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

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:

MMs00427830
ASINEX-ZINC04998673