MMsINC Database Search


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

MMsINC code: MMs01716087

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

O1CCCC1CNCC1=CC(Oc2c1ccc(NC(OCC)=O)c2)=O

InChI:

InChI=1/C18H22N2O5/c1-2-23-18(22)20-13-5-6-15-12(8-17(21)25-16(15)9-13)10-19-11-14-4-3-7-24-14/h5-6,8-9,14,19H,2-4,7,10-11H2,1H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9485 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.84867	SlogP: 2.326	Reactive groups: 0

Topological Properties
Globularity: 0.0559854	Sterimol/B1: 2.64581	Sterimol/B2: 3.58287	Sterimol/B3: 4.09218
Sterimol/B4: 8.03338	Sterimol/L: 19.7142

Surface and Volume Properties
Accessible surface: 631.049	Positive charged surface: 448.98	Negative charged surface: 182.069	Volume: 326.25
Hydrophobic surface: 454.874	Hydrophilic surface: 176.175

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

MMs01716088
ENAMINE-ZINC06946381