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MMsINC code: MMs00530323

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(CCC)c1ccc(N2C(=O)C(Nc3ccc(cc3)C(O)=O)CC2=O)cc1

InChI:

InChI=1/C20H20N2O5/c1-2-11-27-16-9-7-15(8-10-16)22-18(23)12-17(19(22)24)21-14-5-3-13(4-6-14)20(25)26/h3-10,17,21H,2,11-12H2,1H3,(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.619 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.03861	SlogP: 2.9176	Reactive groups: 0

Topological Properties
Globularity: 0.0633657	Sterimol/B1: 3.16929	Sterimol/B2: 3.2712	Sterimol/B3: 5.452
Sterimol/B4: 6.86216	Sterimol/L: 20.2561

Surface and Volume Properties
Accessible surface: 653.78	Positive charged surface: 393.725	Negative charged surface: 260.055	Volume: 343.125
Hydrophobic surface: 445.938	Hydrophilic surface: 207.842

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00530324
CHEMBLOCK-ZINC02192285