MMsINC Database Search


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MMsINC code: MMs00832294

Type: Neutral
Formula: C₁₉H₁₆FNO₂

SMILES:

Fc1ccc(-n2c(ccc2CCC(O)=O)-c2ccccc2)cc1

InChI:

InChI=1/C19H16FNO2/c20-15-6-8-16(9-7-15)21-17(11-13-19(22)23)10-12-18(21)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6327 kcal/mol

Physical Properties
Molecular Weight: 309.34 g/mol	logS: -4.30184	SlogP: 4.30057	Reactive groups: 0

Topological Properties
Globularity: 0.0908519	Sterimol/B1: 2.42155	Sterimol/B2: 4.28019	Sterimol/B3: 5.0257
Sterimol/B4: 6.44145	Sterimol/L: 15.298

Surface and Volume Properties
Accessible surface: 527.823	Positive charged surface: 281.628	Negative charged surface: 246.195	Volume: 294.75
Hydrophobic surface: 424.83	Hydrophilic surface: 102.993

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00832295
CHEMDIV-ZINC00094918