MMsINC Database Search


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MMsINC code: MMs00149139

Type: Neutral
Formula: C₂₀H₁₅NO₇

SMILES:

O1c2c(C=C(C(=O)Nc3cc(ccc3C(OC)=O)C(OC)=O)C1=O)cccc2

InChI:

InChI=1/C20H15NO7/c1-26-18(23)12-7-8-13(19(24)27-2)15(10-12)21-17(22)14-9-11-5-3-4-6-16(11)28-20(14)25/h3-10H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.452 kcal/mol

Physical Properties
Molecular Weight: 381.34 g/mol	logS: -5.54048	SlogP: 2.2009	Reactive groups: 0

Topological Properties
Globularity: 0.0190354	Sterimol/B1: 2.16335	Sterimol/B2: 2.78072	Sterimol/B3: 3.37942
Sterimol/B4: 11.0026	Sterimol/L: 18.4656

Surface and Volume Properties
Accessible surface: 629.267	Positive charged surface: 406.91	Negative charged surface: 222.357	Volume: 335.125
Hydrophobic surface: 485.139	Hydrophilic surface: 144.128

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.