MMsINC Database Search


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MMsINC code: MMs03082209

Type: Neutral
Formula: C₁₆H₁₅FO₂

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(OC)=O)C

InChI:

InChI=1/C16H15FO2/c1-11(16(18)19-2)13-8-9-14(15(17)10-13)12-6-4-3-5-7-12/h3-11H,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0699 kcal/mol

Physical Properties
Molecular Weight: 258.292 g/mol	logS: -4.75121	SlogP: 3.7692	Reactive groups: 0

Topological Properties
Globularity: 0.0597063	Sterimol/B1: 2.29599	Sterimol/B2: 2.41826	Sterimol/B3: 4.46919
Sterimol/B4: 5.73526	Sterimol/L: 16.242

Surface and Volume Properties
Accessible surface: 499.565	Positive charged surface: 306.365	Negative charged surface: 187.542	Volume: 252.25
Hydrophobic surface: 450.202	Hydrophilic surface: 49.363

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.