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MMsINC code: MMs00382260

Type: Neutral
Formula: C₁₇H₂₂N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/C(O)=O)cc1)CCN(CC)CC

InChI:

InChI=1/C17H22N2O5/c1-3-19(4-2)11-12-24-17(23)13-5-7-14(8-6-13)18-15(20)9-10-16(21)22/h5-10H,3-4,11-12H2,1-2H3,(H,18,20)(H,21,22)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7106 kcal/mol

Physical Properties
Molecular Weight: 334.372 g/mol	logS: -3.02267	SlogP: 1.7645	Reactive groups: 0

Topological Properties
Globularity: 0.0942946	Sterimol/B1: 2.35037	Sterimol/B2: 4.64276	Sterimol/B3: 4.77469
Sterimol/B4: 6.18289	Sterimol/L: 17.7316

Surface and Volume Properties
Accessible surface: 623.246	Positive charged surface: 403.458	Negative charged surface: 219.788	Volume: 321.875
Hydrophobic surface: 419.567	Hydrophilic surface: 203.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs00382261
ASINEX-ZINC04851871