MMsINC Database Search


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MMsINC code: MMs00854235

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(C(=O)CC)c1c2c(c3n(C)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C20H21NO4/c1-5-17(22)25-16-11-15-18(20(23)24-6-2)12(3)21(4)19(15)14-10-8-7-9-13(14)16/h7-11H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7687 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.02429	SlogP: 4.49122	Reactive groups: 0

Topological Properties
Globularity: 0.0782063	Sterimol/B1: 2.38105	Sterimol/B2: 2.48931	Sterimol/B3: 4.8586
Sterimol/B4: 9.32708	Sterimol/L: 14.4179

Surface and Volume Properties
Accessible surface: 620.078	Positive charged surface: 379.563	Negative charged surface: 225.593	Volume: 330.375
Hydrophobic surface: 507.436	Hydrophilic surface: 112.642

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.