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MMsINC code: MMs00558382

Type: Tautomer
Formula: C₁₆H₁₉FN₂O₄

SMILES:

Fc1cc(ccc1)C\1N(CCNCCO)C(=O)C(=O)/C/1=C(/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/h2-4,9,14,18,20-21H,5-8H2,1H3/b13-10-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6582 kcal/mol

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

Topological Properties
Globularity: 0.147009	Sterimol/B1: 2.40053	Sterimol/B2: 4.45122	Sterimol/B3: 6.06127
Sterimol/B4: 6.53128	Sterimol/L: 14.6507

Surface and Volume Properties
Accessible surface: 555.23	Positive charged surface: 341.546	Negative charged surface: 213.684	Volume: 293.625
Hydrophobic surface: 375.577	Hydrophilic surface: 179.653

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