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MMsINC code: MMs00011863

Type: Neutral
Formula: C₁₂H₁₂N₂O₇

SMILES:

OC(=O)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CCC(O)=O

InChI:

InChI=1/C12H12N2O7/c15-10(16)6-5-9(12(18)19)13-11(17)7-1-3-8(4-2-7)14(20)21/h1-4,9H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3146 kcal/mol

Physical Properties
Molecular Weight: 296.235 g/mol	logS: -2.39661	SlogP: 0.6426	Reactive groups: 0

Topological Properties
Globularity: 0.0766	Sterimol/B1: 2.23285	Sterimol/B2: 4.18232	Sterimol/B3: 4.19111
Sterimol/B4: 6.23016	Sterimol/L: 14.8601

Surface and Volume Properties
Accessible surface: 503.729	Positive charged surface: 240.721	Negative charged surface: 263.008	Volume: 243.625
Hydrophobic surface: 204.422	Hydrophilic surface: 299.307

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00011864
ACROSORGANICS-ZINC01758360