MMsINC Database Search


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MMsINC code: MMs00636539

Type: Ionized
Formula: C₂₀H₂₁FNO₄+

SMILES:

Fc1ccc(OC2=COc3c(cc(CC)c(O)c3C[NH+](C)C)C2=O)cc1

InChI:

InChI=1/C20H20FNO4/c1-4-12-9-15-19(24)17(26-14-7-5-13(21)6-8-14)11-25-20(15)16(18(12)23)10-22(2)3/h5-9,11,23H,4,10H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7151 kcal/mol

Physical Properties
Molecular Weight: 358.389 g/mol	logS: -4.75631	SlogP: 2.50007	Reactive groups: 1

Topological Properties
Globularity: 0.11531	Sterimol/B1: 2.5318	Sterimol/B2: 3.3853	Sterimol/B3: 4.4915
Sterimol/B4: 9.65336	Sterimol/L: 15.1389

Surface and Volume Properties
Accessible surface: 610.526	Positive charged surface: 411.625	Negative charged surface: 198.901	Volume: 340.75
Hydrophobic surface: 491.58	Hydrophilic surface: 118.946

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

MMs00636538
CHEMBRIDGE-ZINC00623697