MMsINC Database Search


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MMsINC code: MMs00048305

Type: Neutral
Formula: C₁₃H₉FO₂

SMILES:

Fc1ccc(Oc2ccccc2C=O)cc1

InChI:

InChI=1/C13H9FO2/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1437 kcal/mol

Physical Properties
Molecular Weight: 216.211 g/mol	logS: -3.46868	SlogP: 3.4305	Reactive groups: 1

Topological Properties
Globularity: 0.122363	Sterimol/B1: 2.95197	Sterimol/B2: 3.61545	Sterimol/B3: 3.64055
Sterimol/B4: 5.94397	Sterimol/L: 12.5379

Surface and Volume Properties
Accessible surface: 416.097	Positive charged surface: 222.182	Negative charged surface: 193.915	Volume: 200.875
Hydrophobic surface: 352.586	Hydrophilic surface: 63.511

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

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.