MMsINC Database Search


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

MMsINC code: MMs00582906

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C(=O)C)c1ccc(cc1OC)C(OC(=O)C)(OC(=O)C)c1ncccn1

InChI:

InChI=1/C18H18N2O7/c1-11(21)25-15-7-6-14(10-16(15)24-4)18(26-12(2)22,27-13(3)23)17-19-8-5-9-20-17/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.469 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -3.15194	SlogP: 2.0493	Reactive groups: 0

Topological Properties
Globularity: 0.297123	Sterimol/B1: 3.55081	Sterimol/B2: 5.82208	Sterimol/B3: 5.91792
Sterimol/B4: 5.93252	Sterimol/L: 14.5069

Surface and Volume Properties
Accessible surface: 631.704	Positive charged surface: 442.693	Negative charged surface: 189.012	Volume: 334.375
Hydrophobic surface: 541.453	Hydrophilic surface: 90.251

Pharmacophoric Properties
Hydrogen bond donors: 0	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.