MMsINC Database Search


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MMsINC code: MMs00133913

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1cc2c(nc(-c3ccccc3)c(C)c2C(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2803 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -4.79345	SlogP: 4.04752	Reactive groups: 0

Topological Properties
Globularity: 0.0454755	Sterimol/B1: 2.93553	Sterimol/B2: 3.18824	Sterimol/B3: 3.23943
Sterimol/B4: 7.11848	Sterimol/L: 14.4881

Surface and Volume Properties
Accessible surface: 482.595	Positive charged surface: 236.923	Negative charged surface: 238.639	Volume: 257
Hydrophobic surface: 384.478	Hydrophilic surface: 98.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00133914
ASINEX-ZINC00421763