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MMsINC code: MMs01989618

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccccc1C(=O)[O-])c1cc(ccc1)C

InChI:

InChI=1/C21H22N2O5/c1-15-5-4-6-16(13-15)28-14-19(24)22-9-11-23(12-10-22)20(25)17-7-2-3-8-18(17)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3403 kcal/mol

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.18893	SlogP: 0.72192	Reactive groups: 0

Topological Properties
Globularity: 0.055441	Sterimol/B1: 3.77514	Sterimol/B2: 4.79043	Sterimol/B3: 5.41582
Sterimol/B4: 5.50983	Sterimol/L: 18.5619

Surface and Volume Properties
Accessible surface: 649.738	Positive charged surface: 383.905	Negative charged surface: 265.833	Volume: 359.5
Hydrophobic surface: 509.358	Hydrophilic surface: 140.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01989617
IFLAB-ZINC02456371