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MMsINC code: MMs01058821

Type: Neutral
Formula: C₂₀H₁₅NO₇

SMILES:

O1c2c3CN(COc3ccc2C=C(C(OC)=O)C1=O)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C20H15NO7/c1-26-19(24)14-8-11-5-6-16-15(17(11)28-20(14)25)9-21(10-27-16)13-4-2-3-12(7-13)18(22)23/h2-8H,9-10H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.656 kcal/mol

Physical Properties
Molecular Weight: 381.34 g/mol	logS: -4.75819	SlogP: 2.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0113322	Sterimol/B1: 2.45464	Sterimol/B2: 2.63118	Sterimol/B3: 3.24112
Sterimol/B4: 8.25842	Sterimol/L: 19.4436

Surface and Volume Properties
Accessible surface: 611.738	Positive charged surface: 378.988	Negative charged surface: 232.75	Volume: 329.5
Hydrophobic surface: 395.27	Hydrophilic surface: 216.468

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01058822
CHEMDIV-ZINC06900556