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MMsINC code: MMs00640805

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)CCC1CCCCC1)cc2

InChI:

InChI=1/C20H24N2O5/c23-17(9-6-13-4-2-1-3-5-13)21-14-7-8-15-16(12-14)20(27)22(19(15)26)11-10-18(24)25/h7-8,12-13H,1-6,9-11H2,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2857 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -5.21299	SlogP: 3.0563	Reactive groups: 0

Topological Properties
Globularity: 0.0326485	Sterimol/B1: 2.40318	Sterimol/B2: 2.84084	Sterimol/B3: 4.51682
Sterimol/B4: 4.94419	Sterimol/L: 22.3968

Surface and Volume Properties
Accessible surface: 653.124	Positive charged surface: 440.998	Negative charged surface: 212.126	Volume: 347.375
Hydrophobic surface: 434.456	Hydrophilic surface: 218.668

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00640806
CHEMBRIDGE-ZINC00692854