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MMsINC code: MMs02616742

Type: Ionized
Formula: C₁₅H₁₉N₂O₆-

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)CC(=O)[O-]

InChI:

InChI=1/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4321 kcal/mol

Physical Properties
Molecular Weight: 323.325 g/mol	logS: -3.57937	SlogP: 1.17057	Reactive groups: 0

Topological Properties
Globularity: 0.208613	Sterimol/B1: 2.32875	Sterimol/B2: 5.26922	Sterimol/B3: 5.29738
Sterimol/B4: 8.17699	Sterimol/L: 11.6585

Surface and Volume Properties
Accessible surface: 537.728	Positive charged surface: 286.321	Negative charged surface: 251.407	Volume: 297.5
Hydrophobic surface: 303.784	Hydrophilic surface: 233.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02616741
PEPTECH-ZINC02572733