MMsINC Database Search


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MMsINC code: MMs01470863

Type: Neutral
Formula: C₁₉H₁₈N₂O₈

SMILES:

O(C)c1ccc(cc1NC(=O)COC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)C

InChI:

InChI=1/C19H18N2O8/c1-11-4-5-16(27-2)15(6-11)20-17(22)10-29-19(24)13-7-12(18(23)28-3)8-14(9-13)21(25)26/h4-9H,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.531 kcal/mol

Physical Properties
Molecular Weight: 402.359 g/mol	logS: -5.4593	SlogP: 2.49392	Reactive groups: 0

Topological Properties
Globularity: 0.0131104	Sterimol/B1: 2.21034	Sterimol/B2: 2.33417	Sterimol/B3: 3.78249
Sterimol/B4: 8.62028	Sterimol/L: 20.4308

Surface and Volume Properties
Accessible surface: 683.942	Positive charged surface: 423.921	Negative charged surface: 260.022	Volume: 351.875
Hydrophobic surface: 479.106	Hydrophilic surface: 204.836

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.