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MMsINC code: MMs03673831

Type: Neutral
Formula: C₂₀H₁₈N₂O₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2ccc(N3CCCC3=O)cc2)COC1

InChI:

InChI=1/C20H18N2O7/c23-18-2-1-7-21(18)16-5-3-13(4-6-16)20(24)28-11-15-9-17(22(25)26)8-14-10-27-12-29-19(14)15/h3-6,8-9H,1-2,7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2615 kcal/mol

Physical Properties
Molecular Weight: 398.371 g/mol	logS: -4.67429	SlogP: 3.4779	Reactive groups: 0

Topological Properties
Globularity: 0.00876082	Sterimol/B1: 2.43435	Sterimol/B2: 2.54343	Sterimol/B3: 3.149
Sterimol/B4: 8.41969	Sterimol/L: 19.2111

Surface and Volume Properties
Accessible surface: 637.474	Positive charged surface: 376.733	Negative charged surface: 260.741	Volume: 348.875
Hydrophobic surface: 427.377	Hydrophilic surface: 210.097

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.