MMsINC Database Search


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

MMsINC code: MMs03238881

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(N(C)C)ccc3O)c(N(C)C)cc1

InChI:

InChI=1/C18H18N2O4/c1-19(2)9-5-7-11(21)15-13(9)17(23)16-12(22)8-6-10(20(3)4)14(16)18(15)24/h5-8,21-22H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.593 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.01592	SlogP: 2.0052	Reactive groups: 0

Topological Properties
Globularity: 0.0753334	Sterimol/B1: 2.43745	Sterimol/B2: 4.70499	Sterimol/B3: 4.75739
Sterimol/B4: 6.17605	Sterimol/L: 13.4363

Surface and Volume Properties
Accessible surface: 535.157	Positive charged surface: 427.513	Negative charged surface: 107.644	Volume: 301.625
Hydrophobic surface: 412.354	Hydrophilic surface: 122.803

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.