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CHEMBRIDGE-ZINC04813469

MMsINC code: MMs00790169

Type: Ionized
Formula: C₂₂H₂₄FN₂O₄+

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(CC[NH+](C)C)C(=O)C=1O)c1cc(OC)ccc1

InChI:

InChI=1/C22H23FN2O4/c1-24(2)11-12-25-19(15-5-4-6-17(13-15)29-3)18(21(27)22(25)28)20(26)14-7-9-16(23)10-8-14/h4-10,13,19,27H,11-12H2,1-3H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.135 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.442 g/mol	logS: -4.08146	SlogP: 1.6526	Reactive groups: 1

Topological Properties
Globularity: 0.165434	Sterimol/B1: 2.69395	Sterimol/B2: 5.54108	Sterimol/B3: 6.42454
Sterimol/B4: 6.99998	Sterimol/L: 16.0869

Surface and Volume Properties
Accessible surface: 653.143	Positive charged surface: 442.376	Negative charged surface: 210.768	Volume: 380.75
Hydrophobic surface: 491.13	Hydrophilic surface: 162.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00790165
CHEMBRIDGE-ZINC04813469