MMsINC Database Search


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MMsINC code: MMs01310951

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O1c2cc(ccc2OC1)CNC(=O)COC(=O)c1cc([N+](=O)[O-])c(OC)cc1

InChI:

InChI=1/C18H16N2O8/c1-25-14-5-3-12(7-13(14)20(23)24)18(22)26-9-17(21)19-8-11-2-4-15-16(6-11)28-10-27-15/h2-7H,8-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.411 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.50279	SlogP: 2.0717	Reactive groups: 0

Topological Properties
Globularity: 0.0249597	Sterimol/B1: 1.97413	Sterimol/B2: 3.29942	Sterimol/B3: 4.30028
Sterimol/B4: 7.16918	Sterimol/L: 21.3812

Surface and Volume Properties
Accessible surface: 654.443	Positive charged surface: 403.482	Negative charged surface: 250.961	Volume: 332.625
Hydrophobic surface: 420.979	Hydrophilic surface: 233.464

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.