MMsINC Database Search


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

MMsINC code: MMs01695639

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O1c2cc(C(=O)C)c(NC(=O)CCc3cc(OC)c(OC)cc3)cc2OC1

InChI:

InChI=1/C20H21NO6/c1-12(22)14-9-18-19(27-11-26-18)10-15(14)21-20(23)7-5-13-4-6-16(24-2)17(8-13)25-3/h4,6,8-10H,5,7,11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.217 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.66639	SlogP: 3.20637	Reactive groups: 0

Topological Properties
Globularity: 0.0476232	Sterimol/B1: 2.3805	Sterimol/B2: 2.74715	Sterimol/B3: 4.5371
Sterimol/B4: 8.30234	Sterimol/L: 18.9639

Surface and Volume Properties
Accessible surface: 644.892	Positive charged surface: 471.215	Negative charged surface: 173.676	Volume: 345.125
Hydrophobic surface: 508.474	Hydrophilic surface: 136.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.