MMsINC Database Search


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MMsINC code: MMs01546994

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(CCC)c1ccc(cc1OC)C(OCC(=O)Nc1ccc(OC)cc1[N+](=O)[O-])=O

InChI:

InChI=1/C20H22N2O8/c1-4-9-29-17-8-5-13(10-18(17)28-3)20(24)30-12-19(23)21-15-7-6-14(27-2)11-16(15)22(25)26/h5-8,10-11H,4,9,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.652 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -5.23339	SlogP: 3.1963	Reactive groups: 0

Topological Properties
Globularity: 0.0132527	Sterimol/B1: 1.969	Sterimol/B2: 3.00677	Sterimol/B3: 3.17948
Sterimol/B4: 9.57287	Sterimol/L: 20.1476

Surface and Volume Properties
Accessible surface: 722.87	Positive charged surface: 478.817	Negative charged surface: 244.052	Volume: 374.875
Hydrophobic surface: 528.099	Hydrophilic surface: 194.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.