MMsINC Database Search


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MMsINC code: MMs02164417

Type: Tautomer
Formula: C₁₂H₁₃FO₃

SMILES:

Fc1ccc(cc1)C(=O)\C=C(\O)/CCCO

InChI:

InChI=1/C12H13FO3/c13-10-5-3-9(4-6-10)12(16)8-11(15)2-1-7-14/h3-6,8,14-15H,1-2,7H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.168 kcal/mol

Physical Properties
Molecular Weight: 224.231 g/mol	logS: -2.04582	SlogP: 2.2228	Reactive groups: 1

Topological Properties
Globularity: 0.0334282	Sterimol/B1: 2.6478	Sterimol/B2: 2.74769	Sterimol/B3: 3.02239
Sterimol/B4: 6.18577	Sterimol/L: 13.5868

Surface and Volume Properties
Accessible surface: 434.492	Positive charged surface: 249.549	Negative charged surface: 184.943	Volume: 208.125
Hydrophobic surface: 322.342	Hydrophilic surface: 112.15

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02164413
MAYBRIDGE-ZINC04301770