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IBS-ZINC06759810

MMsINC code: MMs01970159

Type: Ionized
Formula: C₁₉H₁₈FN₂O₄-

SMILES:

Fc1cc(ccc1-c1ccccc1)C(C(=O)NCC(=O)NCC(=O)[O-])C

InChI:

InChI=1/C19H19FN2O4/c1-12(19(26)22-10-17(23)21-11-18(24)25)14-7-8-15(16(20)9-14)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,21,23)(H,22,26)(H,24,25)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6985 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.361 g/mol	logS: -4.94447	SlogP: 0.5785	Reactive groups: 0

Topological Properties
Globularity: 0.0449594	Sterimol/B1: 2.30526	Sterimol/B2: 2.61669	Sterimol/B3: 4.84266
Sterimol/B4: 6.89897	Sterimol/L: 21.8244

Surface and Volume Properties
Accessible surface: 638.489	Positive charged surface: 350.855	Negative charged surface: 282.145	Volume: 332
Hydrophobic surface: 437.002	Hydrophilic surface: 201.487

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

MMs01970158
IBS-ZINC06759810