MMsINC Database Search


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MMsINC code: MMs02109237

Type: Neutral
Formula: C₁₁H₁₁FO

SMILES:

Fc1ccc(cc1)C1CC1C(=O)C

InChI:

InChI=1/C11H11FO/c1-7(13)10-6-11(10)8-2-4-9(12)5-3-8/h2-5,10-11H,6H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8635 kcal/mol

Physical Properties
Molecular Weight: 178.206 g/mol	logS: -2.03525	SlogP: 2.5182	Reactive groups: 0

Topological Properties
Globularity: 0.129891	Sterimol/B1: 2.17459	Sterimol/B2: 3.14714	Sterimol/B3: 4.30192
Sterimol/B4: 4.33969	Sterimol/L: 12.5014

Surface and Volume Properties
Accessible surface: 384.984	Positive charged surface: 202.273	Negative charged surface: 182.711	Volume: 177.625
Hydrophobic surface: 331.098	Hydrophilic surface: 53.886

Pharmacophoric Properties
Hydrogen bond donors: 0	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.