MMsINC Database Search


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MMsINC code: MMs00424404

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3c(OC)cccc3OC)cc(C)c1O)cccc2

InChI:

InChI=1/C23H20N2O5/c1-13-11-14(24-22(27)20-18(28-2)9-6-10-19(20)29-3)12-15(21(13)26)23-25-16-7-4-5-8-17(16)30-23/h4-12,26H,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.4 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -6.56982	SlogP: 4.77832	Reactive groups: 0

Topological Properties
Globularity: 0.102874	Sterimol/B1: 2.06918	Sterimol/B2: 3.30157	Sterimol/B3: 5.93933
Sterimol/B4: 10.29	Sterimol/L: 18.1077

Surface and Volume Properties
Accessible surface: 694.532	Positive charged surface: 471.251	Negative charged surface: 223.282	Volume: 373
Hydrophobic surface: 584.042	Hydrophilic surface: 110.49

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: no related molecules available.