MMsINC Database Search


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MMsINC code: MMs00043531

Type: Neutral
Formula: C₁₂H₁₁FO₂

SMILES:

Fc1ccc(cc1)C1CC(=O)CC(=O)C1

InChI:

InChI=1/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2768 kcal/mol

Physical Properties
Molecular Weight: 206.216 g/mol	logS: -2.04675	SlogP: 2.2314	Reactive groups: 0

Topological Properties
Globularity: 0.158014	Sterimol/B1: 2.50234	Sterimol/B2: 3.88891	Sterimol/B3: 3.89131
Sterimol/B4: 5.11277	Sterimol/L: 12.3998

Surface and Volume Properties
Accessible surface: 386.098	Positive charged surface: 198.867	Negative charged surface: 187.231	Volume: 190.75
Hydrophobic surface: 296.581	Hydrophilic surface: 89.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00043532
APOLLO-ZINC00142575