MMsINC Database Search


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MMsINC code: MMs00086783

Type: Ionized
Formula: C₁₃H₁₀FO₃-

SMILES:

Fc1ccc(cc1)C(CC(=O)[O-])c1occc1

InChI:

InChI=1/C13H11FO3/c14-10-5-3-9(4-6-10)11(8-13(15)16)12-2-1-7-17-12/h1-7,11H,8H2,(H,15,16)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2607 kcal/mol

Physical Properties
Molecular Weight: 233.218 g/mol	logS: -3.24713	SlogP: 1.6906	Reactive groups: 0

Topological Properties
Globularity: 0.262062	Sterimol/B1: 2.36531	Sterimol/B2: 3.19617	Sterimol/B3: 4.1063
Sterimol/B4: 6.76329	Sterimol/L: 11.5268

Surface and Volume Properties
Accessible surface: 426.362	Positive charged surface: 194.375	Negative charged surface: 231.988	Volume: 212.625
Hydrophobic surface: 338.703	Hydrophilic surface: 87.659

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:

MMs00086782
ASINEX-ZINC00182804