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MMsINC code: MMs00897266

Type: Neutral
Formula: C₂₂H₁₅NO₅

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3C)C(O)=O)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C22H15NO5/c1-12-6-7-14(21(25)26)10-18(12)23-20(24)17-11-16-15-5-3-2-4-13(15)8-9-19(16)28-22(17)27/h2-11H,1H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.366 kcal/mol

Physical Properties
Molecular Weight: 373.364 g/mol	logS: -6.78477	SlogP: 3.78752	Reactive groups: 0

Topological Properties
Globularity: 0.0205874	Sterimol/B1: 2.12694	Sterimol/B2: 2.23623	Sterimol/B3: 3.77972
Sterimol/B4: 8.15178	Sterimol/L: 17.297

Surface and Volume Properties
Accessible surface: 603.118	Positive charged surface: 313.932	Negative charged surface: 279.023	Volume: 336.375
Hydrophobic surface: 426.701	Hydrophilic surface: 176.417

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00897267
CHEMDIV-ZINC02951559