MMsINC Database Search


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MMsINC code: MMs00558381

Type: Tautomer
Formula: C₁₆H₁₉FN₂O₄

SMILES:

Fc1cc(ccc1)C1N(CCNCCO)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C16H19FN2O4/c1-10(21)13-14(11-3-2-4-12(17)9-11)19(16(23)15(13)22)7-5-18-6-8-20/h2-4,9,14,18,20,22H,5-8H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3221 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -1.96144	SlogP: 0.7875	Reactive groups: 1

Topological Properties
Globularity: 0.156222	Sterimol/B1: 2.27704	Sterimol/B2: 4.84761	Sterimol/B3: 6.2794
Sterimol/B4: 6.46563	Sterimol/L: 14.6548

Surface and Volume Properties
Accessible surface: 556.438	Positive charged surface: 358.946	Negative charged surface: 197.492	Volume: 295.375
Hydrophobic surface: 372.586	Hydrophilic surface: 183.852

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs00558380
CHEMBLOCK-ZINC04576460