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PUBCHEM-ZINC05997218

MMsINC code: MMs03481222

Type: Ionized
Formula: C₁₅H₁₇N₂O₆-

SMILES:

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

InChI:

InChI=1/C15H18N2O6/c1-23-15(22)12(7-10-5-3-2-4-6-10)17-14(21)11(16-9-18)8-13(19)20/h2-6,9,11-12H,7-8H2,1H3,(H,16,18)(H,17,21)(H,19,20)/p-1/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3234 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 321.309 g/mol	logS: -2.20771	SlogP: -1.85853	Reactive groups: 0

Topological Properties
Globularity: 0.254258	Sterimol/B1: 2.30678	Sterimol/B2: 3.93162	Sterimol/B3: 4.74294
Sterimol/B4: 10.4005	Sterimol/L: 11.8431

Surface and Volume Properties
Accessible surface: 545.575	Positive charged surface: 334.397	Negative charged surface: 211.178	Volume: 290.875
Hydrophobic surface: 342.541	Hydrophilic surface: 203.034

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:

MMs03481221
PUBCHEM-ZINC05997218