MMsINC Database Search


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MMsINC code: MMs00182041

Type: Neutral
Formula: C₂₀H₁₅NO₆

SMILES:

O(CC(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO6/c22-19(16-6-3-7-17(10-16)21(24)25)12-27-20(23)13-26-18-9-8-14-4-1-2-5-15(14)11-18/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.021 kcal/mol

Physical Properties
Molecular Weight: 365.341 g/mol	logS: -6.61079	SlogP: 3.5529	Reactive groups: 1

Topological Properties
Globularity: 0.00220257	Sterimol/B1: 2.37465	Sterimol/B2: 2.37566	Sterimol/B3: 4.09398
Sterimol/B4: 4.67138	Sterimol/L: 22.4857

Surface and Volume Properties
Accessible surface: 640.049	Positive charged surface: 299.195	Negative charged surface: 329.782	Volume: 327.125
Hydrophobic surface: 467.182	Hydrophilic surface: 172.867

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.