MMsINC Database Search


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MMsINC code: MMs02674893

Type: Neutral
Formula: C₉H₁₁FO₃

SMILES:

Fc1ccccc1OCC(O)CO

InChI:

InChI=1/C9H11FO3/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,11-12H,5-6H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1486 kcal/mol

Physical Properties
Molecular Weight: 186.182 g/mol	logS: -1.32516	SlogP: 0.5577	Reactive groups: 0

Topological Properties
Globularity: 0.0420231	Sterimol/B1: 2.54283	Sterimol/B2: 2.64614	Sterimol/B3: 3.03894
Sterimol/B4: 5.52981	Sterimol/L: 13.2161

Surface and Volume Properties
Accessible surface: 389.841	Positive charged surface: 239.544	Negative charged surface: 150.297	Volume: 168.125
Hydrophobic surface: 285.408	Hydrophilic surface: 104.433

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.