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PUBCHEM-ZINC06357239

MMsINC code: MMs03683561

Type: Ionized
Formula: C₁₇H₂₃N₂O₅-

SMILES:

O(CC(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)[O-]

InChI:

InChI=1/C17H24N2O5/c1-17(2,3)11-24-16(23)19-13(15(22)18-10-14(20)21)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9837 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.03068	SlogP: 0.23607	Reactive groups: 0

Topological Properties
Globularity: 0.0727516	Sterimol/B1: 2.14057	Sterimol/B2: 4.77589	Sterimol/B3: 4.8441
Sterimol/B4: 7.50012	Sterimol/L: 16.8236

Surface and Volume Properties
Accessible surface: 615.611	Positive charged surface: 380.283	Negative charged surface: 235.328	Volume: 329.875
Hydrophobic surface: 402.782	Hydrophilic surface: 212.829

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

MMs03683560
PUBCHEM-ZINC06357239