MMsINC Database Search


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

MMsINC code: MMs00722439

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O(CCOc1ccc(cc1)C=C1C(=O)NC(=O)NC1=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20N2O5/c1-13-3-6-17(11-14(13)2)28-10-9-27-16-7-4-15(5-8-16)12-18-19(24)22-21(26)23-20(18)25/h3-8,11-12H,9-10H2,1-2H3,(H2,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6345 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -5.65404	SlogP: 2.51064	Reactive groups: 0

Topological Properties
Globularity: 0.0178393	Sterimol/B1: 3.11984	Sterimol/B2: 3.33076	Sterimol/B3: 3.41021
Sterimol/B4: 4.63447	Sterimol/L: 21.2046

Surface and Volume Properties
Accessible surface: 662.338	Positive charged surface: 403.239	Negative charged surface: 259.099	Volume: 352.5
Hydrophobic surface: 467.168	Hydrophilic surface: 195.17

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.