MMsINC Database Search


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

MMsINC code: MMs00217840

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

Oc1cc(Nc2c3cc(ccc3ncc2C(OCC)=O)C(OC)=O)ccc1

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(25)16-11-21-17-8-7-12(19(24)26-2)9-15(17)18(16)22-13-5-4-6-14(23)10-13/h4-11,23H,3H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.392 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.32246	SlogP: 3.6473	Reactive groups: 0

Topological Properties
Globularity: 0.0728796	Sterimol/B1: 3.23879	Sterimol/B2: 3.76879	Sterimol/B3: 4.64036
Sterimol/B4: 8.98013	Sterimol/L: 18.1163

Surface and Volume Properties
Accessible surface: 632.679	Positive charged surface: 437.386	Negative charged surface: 192.602	Volume: 338.75
Hydrophobic surface: 458.222	Hydrophilic surface: 174.457

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.