MMsINC Database Search


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MMsINC code: MMs01481873

Type: Neutral
Formula: C₁₉H₂₂N₂O₇

SMILES:

O(CC(OCC(=O)c1cc(n(CCOC)c1C)C)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H22N2O7/c1-13-10-15(14(2)20(13)8-9-26-3)17(22)11-28-19(23)12-27-18-7-5-4-6-16(18)21(24)25/h4-7,10H,8-9,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.099 kcal/mol

Physical Properties
Molecular Weight: 390.392 g/mol	logS: -3.83956	SlogP: 2.73084	Reactive groups: 1

Topological Properties
Globularity: 0.0212183	Sterimol/B1: 2.33479	Sterimol/B2: 3.02671	Sterimol/B3: 4.13936
Sterimol/B4: 7.25127	Sterimol/L: 22.3891

Surface and Volume Properties
Accessible surface: 682.838	Positive charged surface: 422.874	Negative charged surface: 259.964	Volume: 358.25
Hydrophobic surface: 521.244	Hydrophilic surface: 161.594

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.