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MMsINC code: MMs00793966

Type: Neutral
Formula: C₂₀H₁₅NO₆

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO6/c22-18(11-27-17-7-3-5-12-4-1-2-6-16(12)17)21-15-9-13(19(23)24)8-14(10-15)20(25)26/h1-10H,11H2,(H,21,22)(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8565 kcal/mol

Physical Properties
Molecular Weight: 365.341 g/mol	logS: -5.24837	SlogP: 3.2537	Reactive groups: 0

Topological Properties
Globularity: 0.0210441	Sterimol/B1: 2.24702	Sterimol/B2: 3.51151	Sterimol/B3: 3.70876
Sterimol/B4: 6.80695	Sterimol/L: 18.7425

Surface and Volume Properties
Accessible surface: 620.346	Positive charged surface: 334.753	Negative charged surface: 275.212	Volume: 323.5
Hydrophobic surface: 379.128	Hydrophilic surface: 241.218

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00793967
CHEMBRIDGE-ZINC04825716