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MMsINC code: MMs00390294

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)\C=C/C(O)=O)cc1)CCCCCC

InChI:

InChI=1/C17H21NO5/c1-2-3-4-5-12-23-17(22)13-6-8-14(9-7-13)18-15(19)10-11-16(20)21/h6-11H,2-5,12H2,1H3,(H,18,19)(H,20,21)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8728 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -4.545	SlogP: 3.003	Reactive groups: 0

Topological Properties
Globularity: 0.0321461	Sterimol/B1: 2.87815	Sterimol/B2: 3.68387	Sterimol/B3: 3.7548
Sterimol/B4: 5.06216	Sterimol/L: 21.7129

Surface and Volume Properties
Accessible surface: 627.43	Positive charged surface: 409.092	Negative charged surface: 218.338	Volume: 310
Hydrophobic surface: 440.614	Hydrophilic surface: 186.816

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00390295
ASINEX-ZINC04867275