MMsINC Database Search


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MMsINC code: MMs02121696

Type: Neutral
Formula: C₁₅H₁₀FNO

SMILES:

Fc1ccc(cc1)C(=O)Nc1ccc(cc1)C#C

InChI:

InChI=1/C15H10FNO/c1-2-11-3-9-14(10-4-11)17-15(18)12-5-7-13(16)8-6-12/h1,3-10H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7042 kcal/mol

Physical Properties
Molecular Weight: 239.249 g/mol	logS: -4.54206	SlogP: 3.05931	Reactive groups: 0

Topological Properties
Globularity: 0.0110755	Sterimol/B1: 2.28173	Sterimol/B2: 2.77813	Sterimol/B3: 3.42608
Sterimol/B4: 4.18557	Sterimol/L: 17.0912

Surface and Volume Properties
Accessible surface: 474.6	Positive charged surface: 208.686	Negative charged surface: 265.914	Volume: 230.875
Hydrophobic surface: 437.772	Hydrophilic surface: 36.828

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.