MMsINC Database Search


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MMsINC code: MMs02417120

Type: Neutral
Formula: C₁₆H₁₃FO

SMILES:

FC1(CC1(c1ccccc1)c1ccccc1)C=O

InChI:

InChI=1/C16H13FO/c17-15(12-18)11-16(15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1919 kcal/mol

Physical Properties
Molecular Weight: 240.277 g/mol	logS: -3.64378	SlogP: 3.7035	Reactive groups: 1

Topological Properties
Globularity: 0.308793	Sterimol/B1: 2.12121	Sterimol/B2: 3.60834	Sterimol/B3: 4.14527
Sterimol/B4: 6.30345	Sterimol/L: 11.9796

Surface and Volume Properties
Accessible surface: 443.55	Positive charged surface: 229.158	Negative charged surface: 214.392	Volume: 238.875
Hydrophobic surface: 350.849	Hydrophilic surface: 92.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.