MMsINC Database Search


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MMsINC code: MMs00201634

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O1c2c(ccc(OC(=O)c3occc3)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1C

InChI:

InChI=1/C23H16N2O5/c1-13-20(22-24-16-6-3-4-7-17(16)25(22)2)21(26)15-10-9-14(12-19(15)29-13)30-23(27)18-8-5-11-28-18/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.849 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -6.5766	SlogP: 4.751	Reactive groups: 1

Topological Properties
Globularity: 0.0293157	Sterimol/B1: 2.30352	Sterimol/B2: 2.49962	Sterimol/B3: 4.26074
Sterimol/B4: 6.89642	Sterimol/L: 21.4356

Surface and Volume Properties
Accessible surface: 654.852	Positive charged surface: 351.712	Negative charged surface: 303.14	Volume: 362.375
Hydrophobic surface: 565.087	Hydrophilic surface: 89.765

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.