MMsINC Database Search


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MMsINC code: MMs00748320

Type: Neutral
Formula: C₁₉H₁₈N₂O₇

SMILES:

O(C)c1cc(ccc1)C(=O)COC(=O)CCC(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3749 kcal/mol

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

Topological Properties
Globularity: 0.0087264	Sterimol/B1: 2.693	Sterimol/B2: 3.23652	Sterimol/B3: 3.49224
Sterimol/B4: 5.03592	Sterimol/L: 24.3277

Surface and Volume Properties
Accessible surface: 674.63	Positive charged surface: 383.796	Negative charged surface: 290.834	Volume: 342.625
Hydrophobic surface: 462.825	Hydrophilic surface: 211.805

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.