MMsINC Database Search


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MMsINC code: MMs03067386

Type: Neutral
Formula: C₁₈H₁₆FNO₂

SMILES:

Fc1ccccc1-c1[nH]c2c(cccc2CC)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3156 kcal/mol

Physical Properties
Molecular Weight: 297.329 g/mol	logS: -5.0715	SlogP: 4.16344	Reactive groups: 0

Topological Properties
Globularity: 0.121038	Sterimol/B1: 2.01692	Sterimol/B2: 2.49043	Sterimol/B3: 4.86962
Sterimol/B4: 7.63547	Sterimol/L: 13.4489

Surface and Volume Properties
Accessible surface: 523.297	Positive charged surface: 306.781	Negative charged surface: 212.99	Volume: 283.625
Hydrophobic surface: 411.37	Hydrophilic surface: 111.927

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

MMs03067387
PUBCHEM-ZINC03742467