MMsINC Database Search


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MMsINC code: MMs00055124

Type: Neutral
Formula: C₁₄H₉FO

SMILES:

Fc1ccc(cc1)C#Cc1ccc(O)cc1

InChI:

InChI=1/C14H9FO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4056 kcal/mol

Physical Properties
Molecular Weight: 212.223 g/mol	logS: -3.98761	SlogP: 2.93111	Reactive groups: 0

Topological Properties
Globularity: 0.00178553	Sterimol/B1: 2.12534	Sterimol/B2: 2.21034	Sterimol/B3: 2.42175
Sterimol/B4: 4.84068	Sterimol/L: 15.5634

Surface and Volume Properties
Accessible surface: 445.158	Positive charged surface: 218.477	Negative charged surface: 226.681	Volume: 207.25
Hydrophobic surface: 393.617	Hydrophilic surface: 51.541

Pharmacophoric Properties
Hydrogen bond donors: 1	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.