MMsINC Database Search


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MMsINC code: MMs02902470

Type: Neutral
Formula: C₁₀H₁₁FO₂

SMILES:

Fc1ccc(cc1)C(CC(O)=O)C

InChI:

InChI=1/C10H11FO2/c1-7(6-10(12)13)8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3818 kcal/mol

Physical Properties
Molecular Weight: 182.194 g/mol	logS: -2.10787	SlogP: 2.4039	Reactive groups: 0

Topological Properties
Globularity: 0.164671	Sterimol/B1: 2.25784	Sterimol/B2: 3.69736	Sterimol/B3: 3.87088
Sterimol/B4: 4.92423	Sterimol/L: 12.3881

Surface and Volume Properties
Accessible surface: 376.091	Positive charged surface: 210.371	Negative charged surface: 165.72	Volume: 172.375
Hydrophobic surface: 263.102	Hydrophilic surface: 112.989

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02902471
PUBCHEM-ZINC02569325