MMsINC Database Search


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MMsINC code: MMs03777183

Type: Neutral
Formula: C₉H₁₁FO₃

SMILES:

Fc1ccc(OCC(O)CO)cc1

InChI:

InChI=1/C9H11FO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4617 kcal/mol

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

Topological Properties
Globularity: 0.0414564	Sterimol/B1: 2.35759	Sterimol/B2: 2.54077	Sterimol/B3: 3.32884
Sterimol/B4: 5.24705	Sterimol/L: 13.4844

Surface and Volume Properties
Accessible surface: 388.379	Positive charged surface: 239.261	Negative charged surface: 149.118	Volume: 169.125
Hydrophobic surface: 283.794	Hydrophilic surface: 104.585

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.