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MMsINC code: MMs01981944

Type: Ionized
Formula: C₂₃H₁₇N₂O₄-

SMILES:

O(C(=O)c1cnc2c(ccc3c2cccc3)c1Nc1ccc(cc1)C(=O)[O-])CC

InChI:

InChI=1/C23H18N2O4/c1-2-29-23(28)19-13-24-20-17-6-4-3-5-14(17)9-12-18(20)21(19)25-16-10-7-15(8-11-16)22(26)27/h3-13H,2H2,1H3,(H,24,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.794 kcal/mol

Physical Properties
Molecular Weight: 385.399 g/mol	logS: -6.41041	SlogP: 3.6718	Reactive groups: 0

Topological Properties
Globularity: 0.0970026	Sterimol/B1: 2.48162	Sterimol/B2: 3.17206	Sterimol/B3: 4.62514
Sterimol/B4: 12.1762	Sterimol/L: 16.1049

Surface and Volume Properties
Accessible surface: 646.498	Positive charged surface: 361.005	Negative charged surface: 272.689	Volume: 358.625
Hydrophobic surface: 484.071	Hydrophilic surface: 162.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01981943
IFLAB-ZINC00952237