MMsINC Database Search


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MMsINC code: MMs01536032

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC)=O

InChI:

InChI=1/C17H12FNO2/c1-21-17(20)14-10-16(11-6-8-12(18)9-7-11)19-15-5-3-2-4-13(14)15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8173 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -5.04531	SlogP: 3.8275	Reactive groups: 0

Topological Properties
Globularity: 0.00485673	Sterimol/B1: 2.31541	Sterimol/B2: 2.42511	Sterimol/B3: 2.45342
Sterimol/B4: 10.0004	Sterimol/L: 13.9992

Surface and Volume Properties
Accessible surface: 495.667	Positive charged surface: 279.209	Negative charged surface: 206.344	Volume: 262
Hydrophobic surface: 443.487	Hydrophilic surface: 52.18

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.