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MMsINC code: MMs00483535

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1c2c(n(c1)C=O)cccc2)C(O)=O

InChI:

InChI=1/C17H20N2O5/c1-17(2,3)24-16(23)18-13(15(21)22)8-11-9-19(10-20)14-7-5-4-6-12(11)14/h4-7,9-10,13H,8H2,1-3H3,(H,18,23)(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7141 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -3.11427	SlogP: 2.19997	Reactive groups: 0

Topological Properties
Globularity: 0.202989	Sterimol/B1: 4.29213	Sterimol/B2: 4.80882	Sterimol/B3: 5.76207
Sterimol/B4: 6.6064	Sterimol/L: 13.3081

Surface and Volume Properties
Accessible surface: 570.296	Positive charged surface: 347.102	Negative charged surface: 220.696	Volume: 310.375
Hydrophobic surface: 332.902	Hydrophilic surface: 237.394

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

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Ions/Tautomers related molecules

MMs00483536
BACHEM-ZINC02539569