MMsINC Database Search


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MMsINC code: MMs02642188

Type: Neutral
Formula: C₁₆H₁₂FNO

SMILES:

Fc1ccc(cc1)\C=C\1/c2cc(ccc2NC/1=O)C

InChI:

InChI=1/C16H12FNO/c1-10-2-7-15-13(8-10)14(16(19)18-15)9-11-3-5-12(17)6-4-11/h2-9H,1H3,(H,18,19)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1716 kcal/mol

Physical Properties
Molecular Weight: 253.276 g/mol	logS: -4.76158	SlogP: 3.62682	Reactive groups: 0

Topological Properties
Globularity: 0.0296913	Sterimol/B1: 2.42413	Sterimol/B2: 2.58743	Sterimol/B3: 3.02958
Sterimol/B4: 6.24182	Sterimol/L: 15.0246

Surface and Volume Properties
Accessible surface: 468.122	Positive charged surface: 258.191	Negative charged surface: 209.931	Volume: 239.125
Hydrophobic surface: 406.013	Hydrophilic surface: 62.109

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.