MMsINC Database Search


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MMsINC code: MMs02550445

Type: Neutral
Formula: C₁₂H₁₅FO

SMILES:

Fc1ccc(cc1C)C1CCCC1O

InChI:

InChI=1/C12H15FO/c1-8-7-9(5-6-11(8)13)10-3-2-4-12(10)14/h5-7,10,12,14H,2-4H2,1H3/t10-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9155 kcal/mol

Physical Properties
Molecular Weight: 194.249 g/mol	logS: -2.30153	SlogP: 2.76252	Reactive groups: 0

Topological Properties
Globularity: 0.151235	Sterimol/B1: 2.49245	Sterimol/B2: 3.67236	Sterimol/B3: 4.13201
Sterimol/B4: 5.59902	Sterimol/L: 11.7098

Surface and Volume Properties
Accessible surface: 406.313	Positive charged surface: 263.175	Negative charged surface: 143.138	Volume: 196.375
Hydrophobic surface: 358.825	Hydrophilic surface: 47.488

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.