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PUBCHEM-ZINC06910084

MMsINC code: MMs03900145

Type: Ionized
Formula: C₁₈H₂₁FN₃O₄-

SMILES:

Fc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C18H22FN3O4/c1-9(2)15(17(24)20-10(3)18(25)26)21-16(23)14-8-11-7-12(19)5-6-13(11)22(14)4/h5-10,15H,1-4H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t10-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4377 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -3.64964	SlogP: 0.6856	Reactive groups: 0

Topological Properties
Globularity: 0.0889906	Sterimol/B1: 2.10019	Sterimol/B2: 3.89671	Sterimol/B3: 6.31006
Sterimol/B4: 6.52151	Sterimol/L: 18.153

Surface and Volume Properties
Accessible surface: 618.297	Positive charged surface: 348.246	Negative charged surface: 263.709	Volume: 336.375
Hydrophobic surface: 429.422	Hydrophilic surface: 188.875

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

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:

MMs03900144
PUBCHEM-ZINC06910084