MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00481282

Type: Neutral
Formula: C₂₃H₂₀N₂O₅

SMILES:

O1c2c(ccc(NC(=O)C(N3C(=O)c4c(cccc4)C3=O)C(C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C23H20N2O5/c1-12(2)20(25-22(28)16-6-4-5-7-17(16)23(25)29)21(27)24-14-8-9-15-13(3)10-19(26)30-18(15)11-14/h4-12,20H,1-3H3,(H,24,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.931 kcal/mol

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -6.37843	SlogP: 3.2682	Reactive groups: 0

Topological Properties
Globularity: 0.08725	Sterimol/B1: 2.46061	Sterimol/B2: 3.29907	Sterimol/B3: 5.5287
Sterimol/B4: 7.68077	Sterimol/L: 17.6867

Surface and Volume Properties
Accessible surface: 647.607	Positive charged surface: 349.529	Negative charged surface: 298.078	Volume: 370.875
Hydrophobic surface: 464.104	Hydrophilic surface: 183.503

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.