MMsINC Database Search


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MMsINC code: MMs00428002

Type: Neutral
Formula: C₁₂H₁₀FNO

SMILES:

Fc1cc2n(cc(c2cc1)C=O)CC=C

InChI:

InChI=1/C12H10FNO/c1-2-5-14-7-9(8-15)11-4-3-10(13)6-12(11)14/h2-4,6-8H,1,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7898 kcal/mol

Physical Properties
Molecular Weight: 203.216 g/mol	logS: -2.36611	SlogP: 3.0453	Reactive groups: 1

Topological Properties
Globularity: 0.0730068	Sterimol/B1: 2.40039	Sterimol/B2: 3.65365	Sterimol/B3: 4.83104
Sterimol/B4: 6.06819	Sterimol/L: 11.5162

Surface and Volume Properties
Accessible surface: 402.173	Positive charged surface: 204.335	Negative charged surface: 192.479	Volume: 195.625
Hydrophobic surface: 266.375	Hydrophilic surface: 135.798

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.