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MMsINC code: MMs01604154

Type: Neutral
Formula: C₂₀H₂₀N₂O₇

SMILES:

O1CCOc2cc([N+](=O)[O-])c(cc12)C(OCC(=O)N(Cc1ccccc1)CC)=O

InChI:

InChI=1/C20H20N2O7/c1-2-21(12-14-6-4-3-5-7-14)19(23)13-29-20(24)15-10-17-18(28-9-8-27-17)11-16(15)22(25)26/h3-7,10-11H,2,8-9,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.76 kcal/mol

Physical Properties
Molecular Weight: 400.387 g/mol	logS: -4.96813	SlogP: 2.8379	Reactive groups: 0

Topological Properties
Globularity: 0.102526	Sterimol/B1: 2.35085	Sterimol/B2: 3.60066	Sterimol/B3: 6.74279
Sterimol/B4: 8.9897	Sterimol/L: 18.5276

Surface and Volume Properties
Accessible surface: 654.453	Positive charged surface: 394.829	Negative charged surface: 259.624	Volume: 358.375
Hydrophobic surface: 483.615	Hydrophilic surface: 170.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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.