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MMsINC code: MMs02036566

Type: Ionized
Formula: C₂₄H₁₆NO₅-

SMILES:

o1c(ccc1\C=C\c1nc2c(cccc2)c(c1)C(=O)[O-])-c1ccccc1C(OC)=O

InChI:

InChI=1/C24H17NO5/c1-29-24(28)19-8-3-2-7-18(19)22-13-12-16(30-22)11-10-15-14-20(23(26)27)17-6-4-5-9-21(17)25-15/h2-14H,1H3,(H,26,27)/p-1/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4783 kcal/mol

Physical Properties
Molecular Weight: 398.394 g/mol	logS: -7.13195	SlogP: 3.8153	Reactive groups: 0

Topological Properties
Globularity: 0.0509785	Sterimol/B1: 2.44242	Sterimol/B2: 2.46938	Sterimol/B3: 5.60189
Sterimol/B4: 8.37267	Sterimol/L: 18.8549

Surface and Volume Properties
Accessible surface: 666.174	Positive charged surface: 349.927	Negative charged surface: 310.901	Volume: 373.875
Hydrophobic surface: 530.033	Hydrophilic surface: 136.141

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

search links for this molecule:

Parent related molecule:

MMs02036565
IFLAB-ZINC04291747