MMsINC Database Search


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MMsINC code: MMs01701214

Type: Neutral
Formula: C₁₉H₂₀N₂O₈

SMILES:

O(C)c1ccc(OC)cc1C(=O)COC(=O)c1cc([N+](=O)[O-])ccc1NCCO

InChI:

InChI=1/C19H20N2O8/c1-27-13-4-6-18(28-2)15(10-13)17(23)11-29-19(24)14-9-12(21(25)26)3-5-16(14)20-7-8-22/h3-6,9-10,20,22H,7-8,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.146 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -4.35077	SlogP: 2.0559	Reactive groups: 0

Topological Properties
Globularity: 0.0098085	Sterimol/B1: 2.63452	Sterimol/B2: 2.79626	Sterimol/B3: 2.80803
Sterimol/B4: 10.1741	Sterimol/L: 16.1036

Surface and Volume Properties
Accessible surface: 683.184	Positive charged surface: 451.56	Negative charged surface: 231.624	Volume: 354.5
Hydrophobic surface: 468.408	Hydrophilic surface: 214.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.