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MMsINC code: MMs01990319

Type: Ionized
Formula: C₂₃H₂₁N₂O₄-

SMILES:

O(CC(=O)N1CCN(CC1)c1cc(ccc1)C(=O)[O-])c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H22N2O4/c26-22(16-29-21-9-8-17-4-1-2-5-18(17)15-21)25-12-10-24(11-13-25)20-7-3-6-19(14-20)23(27)28/h1-9,14-15H,10-13,16H2,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.636 kcal/mol

Physical Properties
Molecular Weight: 389.431 g/mol	logS: -5.48016	SlogP: 1.9309	Reactive groups: 0

Topological Properties
Globularity: 0.0168898	Sterimol/B1: 2.62891	Sterimol/B2: 3.75972	Sterimol/B3: 4.27409
Sterimol/B4: 5.86465	Sterimol/L: 21.2236

Surface and Volume Properties
Accessible surface: 672.224	Positive charged surface: 379.017	Negative charged surface: 280.572	Volume: 374.75
Hydrophobic surface: 532.294	Hydrophilic surface: 139.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01990318
IFLAB-ZINC02457206