MMsINC Database Search


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MMsINC code: MMs00363633

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1ccccc1\C=C/1\N=C(OC\1=O)c1ccccc1C

InChI:

InChI=1/C17H12FNO2/c1-11-6-2-4-8-13(11)16-19-15(17(20)21-16)10-12-7-3-5-9-14(12)18/h2-10H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5645 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -5.82591	SlogP: 3.47862	Reactive groups: 0

Topological Properties
Globularity: 0.0180457	Sterimol/B1: 2.06695	Sterimol/B2: 2.7456	Sterimol/B3: 3.17448
Sterimol/B4: 7.56375	Sterimol/L: 14.7188

Surface and Volume Properties
Accessible surface: 487.086	Positive charged surface: 250.294	Negative charged surface: 236.792	Volume: 261.75
Hydrophobic surface: 409.463	Hydrophilic surface: 77.623

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.