MMsINC Database Search


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

MMsINC code: MMs01826777

Type: Neutral
Formula: C₂₁H₂₁NO₇

SMILES:

O(CC(OCC)=O)c1cc2c(-c3c(cc(OCC(OCC)=O)cc3)C2=NO)cc1

InChI:

InChI=1/C21H21NO7/c1-3-26-19(23)11-28-13-5-7-15-16-8-6-14(29-12-20(24)27-4-2)10-18(16)21(22-25)17(15)9-13/h5-10,25H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.589 kcal/mol

Physical Properties
Molecular Weight: 399.399 g/mol	logS: -5.62531	SlogP: 2.7774	Reactive groups: 1

Topological Properties
Globularity: 0.00442551	Sterimol/B1: 2.28922	Sterimol/B2: 2.37628	Sterimol/B3: 2.3786
Sterimol/B4: 7.7516	Sterimol/L: 25.945

Surface and Volume Properties
Accessible surface: 726.34	Positive charged surface: 469.757	Negative charged surface: 245.492	Volume: 370.375
Hydrophobic surface: 498.257	Hydrophilic surface: 228.083

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.