MMsINC Database Search


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MMsINC code: MMs01529491

Type: Tautomer
Formula: C₁₁H₉FO₄

SMILES:

Fc1ccccc1C(=O)CC(=O)C(OC)=O

InChI:

InChI=1/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-4-2-3-5-8(7)12/h2-5H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7854 kcal/mol

Physical Properties
Molecular Weight: 224.187 g/mol	logS: -2.60621	SlogP: 1.1406	Reactive groups: 0

Topological Properties
Globularity: 0.00952342	Sterimol/B1: 2.37514	Sterimol/B2: 2.37585	Sterimol/B3: 3.89499
Sterimol/B4: 4.22238	Sterimol/L: 14.9573

Surface and Volume Properties
Accessible surface: 422.71	Positive charged surface: 248.542	Negative charged surface: 174.168	Volume: 194.75
Hydrophobic surface: 313.593	Hydrophilic surface: 109.117

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs01529490
ENAMINE-ZINC03888456