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MMsINC code: MMs03169360

Type: Neutral
Formula: C₂₃H₁₇NO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.474 kcal/mol

Physical Properties
Molecular Weight: 387.391 g/mol	logS: -5.85231	SlogP: 4.3025	Reactive groups: 0

Topological Properties
Globularity: 0.148525	Sterimol/B1: 2.55059	Sterimol/B2: 3.88664	Sterimol/B3: 6.1688
Sterimol/B4: 8.88736	Sterimol/L: 15.6927

Surface and Volume Properties
Accessible surface: 622.375	Positive charged surface: 370.705	Negative charged surface: 251.67	Volume: 352.625
Hydrophobic surface: 443.812	Hydrophilic surface: 178.563

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03169361
PUBCHEM-ZINC04774663