MMsINC Database Search


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MMsINC code: MMs02217044

Type: Neutral
Formula: C₁₇H₁₂FNO₂

SMILES:

Fc1cc2c(nc(cc2C(O)=O)-c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6267 kcal/mol

Physical Properties
Molecular Weight: 281.286 g/mol	logS: -5.1069	SlogP: 4.04752	Reactive groups: 0

Topological Properties
Globularity: 0.00367855	Sterimol/B1: 2.11035	Sterimol/B2: 2.51239	Sterimol/B3: 4.53688
Sterimol/B4: 6.16125	Sterimol/L: 15.3656

Surface and Volume Properties
Accessible surface: 498.95	Positive charged surface: 249.66	Negative charged surface: 238.669	Volume: 259.75
Hydrophobic surface: 391.668	Hydrophilic surface: 107.282

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

MMs02217045
NCID-ZINC00421765