MMsINC Database Search


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MMsINC code: MMs00551947

Type: Neutral
Formula: C₁₅H₁₀FIO

SMILES:

Ic1ccc(cc1)C(=O)\C=C\c1ccc(F)cc1

InChI:

InChI=1/C15H10FIO/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H/b10-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6085 kcal/mol

Physical Properties
Molecular Weight: 352.146 g/mol	logS: -5.25001	SlogP: 4.3264	Reactive groups: 1

Topological Properties
Globularity: 3.99556e-07	Sterimol/B1: 2.35461	Sterimol/B2: 2.36139	Sterimol/B3: 3.0721
Sterimol/B4: 5.40368	Sterimol/L: 16.6265

Surface and Volume Properties
Accessible surface: 493.371	Positive charged surface: 175.574	Negative charged surface: 317.796	Volume: 254.25
Hydrophobic surface: 459.44	Hydrophilic surface: 33.931

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.