MMsINC Database Search


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MMsINC code: MMs01445107

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)Nc1c(cc(cc1C)C)C)=O

InChI:

InChI=1/C19H20N2O6/c1-11-7-12(2)18(13(3)8-11)20-17(22)10-27-19(23)14-5-6-16(26-4)15(9-14)21(24)25/h5-9H,10H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.283 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.39851	SlogP: 3.32416	Reactive groups: 0

Topological Properties
Globularity: 0.0431441	Sterimol/B1: 2.72488	Sterimol/B2: 3.33098	Sterimol/B3: 4.79548
Sterimol/B4: 6.39107	Sterimol/L: 19.4958

Surface and Volume Properties
Accessible surface: 642.995	Positive charged surface: 384.457	Negative charged surface: 258.538	Volume: 342.125
Hydrophobic surface: 493.624	Hydrophilic surface: 149.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.