MMsINC Database Search


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MMsINC code: MMs02676576

Type: Neutral
Formula: C₉H₁₁FO₂

SMILES:

Fc1ccc(OCC(O)C)cc1

InChI:

InChI=1/C9H11FO2/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7,11H,6H2,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5017 kcal/mol

Physical Properties
Molecular Weight: 170.183 g/mol	logS: -1.85491	SlogP: 1.5853	Reactive groups: 0

Topological Properties
Globularity: 0.0692236	Sterimol/B1: 2.47289	Sterimol/B2: 3.21386	Sterimol/B3: 4.14353
Sterimol/B4: 4.25291	Sterimol/L: 12.0927

Surface and Volume Properties
Accessible surface: 365.465	Positive charged surface: 223.393	Negative charged surface: 142.072	Volume: 162.375
Hydrophobic surface: 293.969	Hydrophilic surface: 71.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.