MMsINC Database Search


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MMsINC code: MMs01444759

Type: Neutral
Formula: C₁₉H₂₂N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C19H22N2O7/c1-12-9-15(13(2)20(12)7-8-26-3)17(22)11-28-19(23)14-5-6-18(27-4)16(10-14)21(24)25/h5-6,9-10H,7-8,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.929 kcal/mol

Physical Properties
Molecular Weight: 390.392 g/mol	logS: -3.81312	SlogP: 2.97424	Reactive groups: 0

Topological Properties
Globularity: 0.0220156	Sterimol/B1: 2.41208	Sterimol/B2: 3.12551	Sterimol/B3: 3.97429
Sterimol/B4: 7.04794	Sterimol/L: 21.2778

Surface and Volume Properties
Accessible surface: 680.754	Positive charged surface: 441.524	Negative charged surface: 239.23	Volume: 361.375
Hydrophobic surface: 515.436	Hydrophilic surface: 165.318

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.