MMsINC Database Search


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MMsINC code: MMs00767742

Type: Neutral
Formula: C₁₃H₁₀FNO

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1[nH]ccc1

InChI:

InChI=1/C13H10FNO/c14-11-5-3-10(4-6-11)13(16)8-7-12-2-1-9-15-12/h1-9,15H/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.018 kcal/mol

Physical Properties
Molecular Weight: 215.227 g/mol	logS: -2.85463	SlogP: 3.0499	Reactive groups: 1

Topological Properties
Globularity: 4.5658e-07	Sterimol/B1: 2.09779	Sterimol/B2: 2.10323	Sterimol/B3: 3.93589
Sterimol/B4: 4.34831	Sterimol/L: 14.7507

Surface and Volume Properties
Accessible surface: 428.793	Positive charged surface: 195.742	Negative charged surface: 233.051	Volume: 205.75
Hydrophobic surface: 351.849	Hydrophilic surface: 76.944

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.