MMsINC Database Search


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MMsINC code: MMs03067457

Type: Ionized
Formula: C₁₈H₁₅FNO₂-

SMILES:

Fc1c2[nH]c(-c3cc(ccc3C)C)c(c2ccc1)CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7519 kcal/mol

Physical Properties
Molecular Weight: 296.321 g/mol	logS: -5.6041	SlogP: 2.88321	Reactive groups: 0

Topological Properties
Globularity: 0.124284	Sterimol/B1: 2.55679	Sterimol/B2: 4.00191	Sterimol/B3: 4.98232
Sterimol/B4: 6.38098	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 511.862	Positive charged surface: 266.924	Negative charged surface: 240.575	Volume: 281.5
Hydrophobic surface: 427.124	Hydrophilic surface: 84.738

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs03067456
PUBCHEM-ZINC03742547