MMsINC Database Search


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MMsINC code: MMs02550218

Type: Neutral
Formula: C₁₃H₁₀F₂O

SMILES:

Fc1cc(cc(F)c1)C(O)c1ccccc1

InChI:

InChI=1/C13H10F2O/c14-11-6-10(7-12(15)8-11)13(16)9-4-2-1-3-5-9/h1-8,13,16H/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3599 kcal/mol

Physical Properties
Molecular Weight: 220.218 g/mol	logS: -3.51376	SlogP: 3.142	Reactive groups: 0

Topological Properties
Globularity: 0.178901	Sterimol/B1: 2.10763	Sterimol/B2: 3.7538	Sterimol/B3: 3.92008
Sterimol/B4: 5.12636	Sterimol/L: 11.7119

Surface and Volume Properties
Accessible surface: 406.304	Positive charged surface: 183.678	Negative charged surface: 222.626	Volume: 199.875
Hydrophobic surface: 367.976	Hydrophilic surface: 38.328

Pharmacophoric Properties
Hydrogen bond donors: 1	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.