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MMsINC code: MMs00640806

Type: Ionized
Formula: C₂₀H₂₃N₂O₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8331 kcal/mol

Physical Properties
Molecular Weight: 371.413 g/mol	logS: -5.47344	SlogP: 1.7216	Reactive groups: 0

Topological Properties
Globularity: 0.021568	Sterimol/B1: 2.81178	Sterimol/B2: 2.8881	Sterimol/B3: 4.18229
Sterimol/B4: 5.7487	Sterimol/L: 21.7953

Surface and Volume Properties
Accessible surface: 648.137	Positive charged surface: 416	Negative charged surface: 232.137	Volume: 348.25
Hydrophobic surface: 429.829	Hydrophilic surface: 218.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00640805
CHEMBRIDGE-ZINC00692854