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MMsINC code: MMs01958844

Type: Ionized
Formula: C₂₃H₁₅N₂O₄-

SMILES:

O(CC(=O)[O-])c1ccc2n3c4c(nccc4c2c1CC=C)-c1c(cccc1)C3=O

InChI:

InChI=1/C23H16N2O4/c1-2-5-15-18(29-12-19(26)27)9-8-17-20(15)16-10-11-24-21-13-6-3-4-7-14(13)23(28)25(17)22(16)21/h2-4,6-11H,1,5,12H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9866 kcal/mol

Physical Properties
Molecular Weight: 383.383 g/mol	logS: -6.52705	SlogP: 2.71557	Reactive groups: 0

Topological Properties
Globularity: 0.026817	Sterimol/B1: 2.29253	Sterimol/B2: 2.43909	Sterimol/B3: 4.18727
Sterimol/B4: 8.06306	Sterimol/L: 17.7579

Surface and Volume Properties
Accessible surface: 603.492	Positive charged surface: 314.384	Negative charged surface: 274.65	Volume: 353
Hydrophobic surface: 414.339	Hydrophilic surface: 189.153

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:

MMs01958843
IBS-ZINC06645428