MMsINC Database Search


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

AURORAFEINCHEMIE-ZINC02112110

MMsINC code: MMs00450440

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

Oc1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C19H20N2O6/c22-15-8-6-13(7-9-15)10-16(18(24)25)21-17(23)11-20-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,22H,10-12H2,(H,20,26)(H,21,23)(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6298 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -3.24366	SlogP: 1.69687	Reactive groups: 0

Topological Properties
Globularity: 0.0565605	Sterimol/B1: 2.41784	Sterimol/B2: 5.2359	Sterimol/B3: 5.78698
Sterimol/B4: 6.5525	Sterimol/L: 17.9112

Surface and Volume Properties
Accessible surface: 666.725	Positive charged surface: 394.626	Negative charged surface: 272.098	Volume: 341.25
Hydrophobic surface: 422.223	Hydrophilic surface: 244.502

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00450441
AURORAFEINCHEMIE-ZINC02112110