MMsINC Database Search


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MMsINC code: MMs00701332

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O(C)c1ccc(cc1)C(=O)COC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C19H18N2O7/c1-27-16-7-5-13(6-8-16)17(22)12-28-19(24)10-9-18(23)20-14-3-2-4-15(11-14)21(25)26/h2-8,11H,9-10,12H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.596 kcal/mol

Physical Properties
Molecular Weight: 386.36 g/mol	logS: -4.69884	SlogP: 2.7482	Reactive groups: 1

Topological Properties
Globularity: 0.00860201	Sterimol/B1: 2.6607	Sterimol/B2: 2.89988	Sterimol/B3: 3.13924
Sterimol/B4: 5.87434	Sterimol/L: 24.1677

Surface and Volume Properties
Accessible surface: 673.355	Positive charged surface: 384.821	Negative charged surface: 288.535	Volume: 342.75
Hydrophobic surface: 461.153	Hydrophilic surface: 212.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.