MMsINC Database Search


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MMsINC code: MMs03017059

Type: Neutral
Formula: C₉H₇FO₃

SMILES:

F\C(=C\c1ccc(O)cc1)\C(O)=O

InChI:

InChI=1/C9H7FO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,(H,12,13)/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5556 kcal/mol

Physical Properties
Molecular Weight: 182.15 g/mol	logS: -1.88739	SlogP: 1.8961	Reactive groups: 0

Topological Properties
Globularity: 0.0809051	Sterimol/B1: 2.097	Sterimol/B2: 3.08896	Sterimol/B3: 3.3832
Sterimol/B4: 4.52809	Sterimol/L: 10.871

Surface and Volume Properties
Accessible surface: 348.757	Positive charged surface: 189.07	Negative charged surface: 159.687	Volume: 154.25
Hydrophobic surface: 217.65	Hydrophilic surface: 131.107

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

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Ions/Tautomers related molecules

MMs03017060
PUBCHEM-ZINC03581465