MMsINC Database Search


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MMsINC code: MMs03068281

Type: Neutral
Formula: C₂₁H₂₂FNO₃

SMILES:

Fc1cc(ccc1OC)-c1[nH]c2c(cc(cc2)C(C)(C)C)c1CC(O)=O

InChI:

InChI=1/C21H22FNO3/c1-21(2,3)13-6-7-17-14(10-13)15(11-19(24)25)20(23-17)12-5-8-18(26-4)16(22)9-12/h5-10,23H,11H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8458 kcal/mol

Physical Properties
Molecular Weight: 355.409 g/mol	logS: -6.46577	SlogP: 4.90717	Reactive groups: 0

Topological Properties
Globularity: 0.0566144	Sterimol/B1: 3.57154	Sterimol/B2: 3.79891	Sterimol/B3: 3.88749
Sterimol/B4: 6.7836	Sterimol/L: 18.383

Surface and Volume Properties
Accessible surface: 617.3	Positive charged surface: 387.173	Negative charged surface: 226.291	Volume: 339.25
Hydrophobic surface: 445.514	Hydrophilic surface: 171.786

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03068282
PUBCHEM-ZINC03746184