MMsINC Database Search


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MMsINC code: MMs00013944

Type: Neutral
Formula: C₉H₁₁FO

SMILES:

Fc1ccc(cc1)C(O)(C)C

InChI:

InChI=1/C9H11FO/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8096 kcal/mol

Physical Properties
Molecular Weight: 154.184 g/mol	logS: -2.1053	SlogP: 2.3646	Reactive groups: 0

Topological Properties
Globularity: 0.160684	Sterimol/B1: 2.48283	Sterimol/B2: 2.58623	Sterimol/B3: 4.08829
Sterimol/B4: 4.76749	Sterimol/L: 10.2546

Surface and Volume Properties
Accessible surface: 341.484	Positive charged surface: 192.253	Negative charged surface: 149.232	Volume: 153.5
Hydrophobic surface: 268.162	Hydrophilic surface: 73.322

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.