MMsINC Database Search


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

MMsINC code: MMs02035099

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C(=O)c1ccc(cc1NC(=O)CN1CCCCCC1)C(OC)=O)C

InChI:

InChI=1/C18H24N2O5/c1-24-17(22)13-7-8-14(18(23)25-2)15(11-13)19-16(21)12-20-9-5-3-4-6-10-20/h7-8,11H,3-6,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.448 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -3.20424	SlogP: 2.0743	Reactive groups: 0

Topological Properties
Globularity: 0.0690287	Sterimol/B1: 1.969	Sterimol/B2: 3.4379	Sterimol/B3: 4.21464
Sterimol/B4: 11.8831	Sterimol/L: 15.1488

Surface and Volume Properties
Accessible surface: 623.319	Positive charged surface: 496.242	Negative charged surface: 127.078	Volume: 333.625
Hydrophobic surface: 525.184	Hydrophilic surface: 98.135

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02035100
IFLAB-ZINC04278811