MMsINC Database Search


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MMsINC code: MMs03067197

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1cc(ccc1)-c1[nH]c2c(cc(cc2C)C)c1CC(O)=O

InChI:

InChI=1/C18H16FNO2/c1-10-6-11(2)17-14(7-10)15(9-16(21)22)18(20-17)12-4-3-5-13(19)8-12/h3-8,20H,9H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9881 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -5.0302	SlogP: 4.21791	Reactive groups: 0

Topological Properties
Globularity: 0.0766481	Sterimol/B1: 3.30361	Sterimol/B2: 3.93833	Sterimol/B3: 4.30506
Sterimol/B4: 6.44678	Sterimol/L: 14.8231

Surface and Volume Properties
Accessible surface: 533.092	Positive charged surface: 295.528	Negative charged surface: 233.625	Volume: 284
Hydrophobic surface: 430.102	Hydrophilic surface: 102.99

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067198
PUBCHEM-ZINC03742237