MMsINC Database Search


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MMsINC code: MMs00364873

Type: Neutral
Formula: C₁₅H₁₈N₂O₇

SMILES:

O(C(C(NC(=O)C)C(OCC)=O)c1cc([N+](=O)[O-])ccc1)C(=O)C

InChI:

InChI=1/C15H18N2O7/c1-4-23-15(20)13(16-9(2)18)14(24-10(3)19)11-6-5-7-12(8-11)17(21)22/h5-8,13-14H,4H2,1-3H3,(H,16,18)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7793 kcal/mol

Physical Properties
Molecular Weight: 338.316 g/mol	logS: -3.47951	SlogP: 1.3623	Reactive groups: 0

Topological Properties
Globularity: 0.114389	Sterimol/B1: 2.82247	Sterimol/B2: 4.57077	Sterimol/B3: 4.77515
Sterimol/B4: 5.96389	Sterimol/L: 15.6127

Surface and Volume Properties
Accessible surface: 542.413	Positive charged surface: 300.34	Negative charged surface: 242.073	Volume: 297.75
Hydrophobic surface: 360.877	Hydrophilic surface: 181.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.