MMsINC Database Search


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MMsINC code: MMs01475385

Type: Neutral
Formula: C₂₀H₂₂N₂O₈

SMILES:

O(C)c1cc(C(OCC(=O)NCCc2ccc(OC)cc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C20H22N2O8/c1-27-14-6-4-13(5-7-14)8-9-21-19(23)12-30-20(24)15-10-17(28-2)18(29-3)11-16(15)22(25)26/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.419 kcal/mol

Physical Properties
Molecular Weight: 418.402 g/mol	logS: -4.70992	SlogP: 2.13627	Reactive groups: 0

Topological Properties
Globularity: 0.0482453	Sterimol/B1: 2.29433	Sterimol/B2: 5.22364	Sterimol/B3: 5.77934
Sterimol/B4: 6.15079	Sterimol/L: 22.824

Surface and Volume Properties
Accessible surface: 721.48	Positive charged surface: 495.101	Negative charged surface: 226.38	Volume: 374.625
Hydrophobic surface: 543.046	Hydrophilic surface: 178.434

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.