MMsINC Database Search


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MMsINC code: MMs01392422

Type: Neutral
Formula: C₁₉H₂₀N₂O₈

SMILES:

O(C)c1cc(C(OCC(=O)Nc2ccc(OCC)cc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H20N2O8/c1-4-28-13-7-5-12(6-8-13)20-18(22)11-29-19(23)14-9-16(26-2)17(27-3)10-15(14)21(24)25/h5-10H,4,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.039 kcal/mol

Physical Properties
Molecular Weight: 404.375 g/mol	logS: -5.03162	SlogP: 2.8062	Reactive groups: 0

Topological Properties
Globularity: 0.0351671	Sterimol/B1: 2.9077	Sterimol/B2: 4.71397	Sterimol/B3: 4.77559
Sterimol/B4: 6.44925	Sterimol/L: 22.045

Surface and Volume Properties
Accessible surface: 697.429	Positive charged surface: 461.342	Negative charged surface: 236.087	Volume: 356.125
Hydrophobic surface: 504.336	Hydrophilic surface: 193.093

Pharmacophoric Properties
Hydrogen bond donors: 1	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.