MMsINC Database Search


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MMsINC code: MMs01476780

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(C)c1ccccc1NC(=O)COC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C18H16N2O8/c1-26-15-6-4-3-5-14(15)19-16(21)10-28-18(23)12-7-11(17(22)27-2)8-13(9-12)20(24)25/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.935 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.98538	SlogP: 2.1855	Reactive groups: 0

Topological Properties
Globularity: 0.0108828	Sterimol/B1: 2.35018	Sterimol/B2: 2.54451	Sterimol/B3: 3.59563
Sterimol/B4: 7.78582	Sterimol/L: 20.5048

Surface and Volume Properties
Accessible surface: 655.846	Positive charged surface: 401.927	Negative charged surface: 253.92	Volume: 334.375
Hydrophobic surface: 446.644	Hydrophilic surface: 209.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.