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MMsINC code: MMs00293080

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O=C1N(C(Cc2ccccc2)C(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C21H15NO4/c23-19-15-10-4-8-14-9-5-11-16(18(14)15)20(24)22(19)17(21(25)26)12-13-6-2-1-3-7-13/h1-11,17H,12H2,(H,25,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3108 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -5.63782	SlogP: 3.13167	Reactive groups: 0

Topological Properties
Globularity: 0.242414	Sterimol/B1: 2.55025	Sterimol/B2: 2.97238	Sterimol/B3: 5.45482
Sterimol/B4: 8.84166	Sterimol/L: 12.9657

Surface and Volume Properties
Accessible surface: 545.612	Positive charged surface: 279.88	Negative charged surface: 257.118	Volume: 317
Hydrophobic surface: 425.419	Hydrophilic surface: 120.193

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00293081
ASINEX-ZINC03900907