MMsINC Database Search


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MMsINC code: MMs03169361

Type: Ionized
Formula: C₂₃H₁₆NO₅-

SMILES:

O(CC)c1ccc(Nc2c3c(ccc2C(=O)[O-])C(=O)c2c(cccc2)C3=O)cc1

InChI:

InChI=1/C23H17NO5/c1-2-29-14-9-7-13(8-10-14)24-20-18(23(27)28)12-11-17-19(20)22(26)16-6-4-3-5-15(16)21(17)25/h3-12,24H,2H2,1H3,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.287 kcal/mol

Physical Properties
Molecular Weight: 386.383 g/mol	logS: -6.11276	SlogP: 2.9678	Reactive groups: 0

Topological Properties
Globularity: 0.0698523	Sterimol/B1: 2.70247	Sterimol/B2: 4.0569	Sterimol/B3: 6.26568
Sterimol/B4: 7.9184	Sterimol/L: 15.4384

Surface and Volume Properties
Accessible surface: 619.172	Positive charged surface: 345.797	Negative charged surface: 273.375	Volume: 352.125
Hydrophobic surface: 458.532	Hydrophilic surface: 160.64

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03169360
PUBCHEM-ZINC04774663