MMsINC Database Search


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MMsINC code: MMs01189087

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1cc(ccc1)C(CC(O)=O)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C18H16FNO2/c1-20-11-16(14-7-2-3-8-17(14)20)15(10-18(21)22)12-5-4-6-13(19)9-12/h2-9,11,15H,10H2,1H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5486 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -3.41902	SlogP: 4.2832	Reactive groups: 0

Topological Properties
Globularity: 0.349494	Sterimol/B1: 2.35434	Sterimol/B2: 3.54274	Sterimol/B3: 5.63301
Sterimol/B4: 7.72046	Sterimol/L: 13.1826

Surface and Volume Properties
Accessible surface: 519.293	Positive charged surface: 305.077	Negative charged surface: 211.42	Volume: 284.5
Hydrophobic surface: 431.837	Hydrophilic surface: 87.456

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01189088
COMGENEX-ZINC06704713