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BACHEM-ZINC04899553

MMsINC code: MMs00485023

Type: Ionized
Formula: C₁₅H₂₄N₃O₆-

SMILES:

O(C(C)(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)[O-]

InChI:

InChI=1/C15H25N3O6/c1-15(2,3)24-14(23)17-9(6-7-11(16)19)12(20)18-8-4-5-10(18)13(21)22/h9-10H,4-8H2,1-3H3,(H2,16,19)(H,17,23)(H,21,22)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5471 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 342.372 g/mol	logS: -2.05906	SlogP: -1.1139	Reactive groups: 0

Topological Properties
Globularity: 0.11058	Sterimol/B1: 2.51461	Sterimol/B2: 2.57402	Sterimol/B3: 5.57224
Sterimol/B4: 8.97636	Sterimol/L: 14.8917

Surface and Volume Properties
Accessible surface: 604.994	Positive charged surface: 402.28	Negative charged surface: 202.714	Volume: 318.375
Hydrophobic surface: 309.297	Hydrophilic surface: 295.697

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00485022
BACHEM-ZINC04899553