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MMsINC code: MMs00134730

Type: Neutral
Formula: C₁₆H₁₇NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)C2CC=CCC2C(O)=O)cc1)C

InChI:

InChI=1/C16H17NO5/c1-22-16(21)10-6-8-11(9-7-10)17-14(18)12-4-2-3-5-13(12)15(19)20/h2-3,6-9,12-13H,4-5H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9417 kcal/mol

Physical Properties
Molecular Weight: 303.314 g/mol	logS: -1.896	SlogP: 2.0787	Reactive groups: 0

Topological Properties
Globularity: 0.0487965	Sterimol/B1: 3.41533	Sterimol/B2: 3.51616	Sterimol/B3: 4.4117
Sterimol/B4: 5.13657	Sterimol/L: 17.515

Surface and Volume Properties
Accessible surface: 542.999	Positive charged surface: 360.772	Negative charged surface: 182.228	Volume: 278.25
Hydrophobic surface: 368.349	Hydrophilic surface: 174.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00134731
ASINEX-ZINC00434433