MMsINC Database Search


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

MMsINC code: MMs01828668

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CCCCCC)c1ccc(cc1)C(=O)NC(CCC)C(O)=O

InChI:

InChI=1/C18H27NO4/c1-3-5-6-7-13-23-15-11-9-14(10-12-15)17(20)19-16(8-4-2)18(21)22/h9-12,16H,3-8,13H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.426 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -4.69607	SlogP: 3.6288	Reactive groups: 0

Topological Properties
Globularity: 0.0347485	Sterimol/B1: 3.64296	Sterimol/B2: 3.69748	Sterimol/B3: 4.06957
Sterimol/B4: 6.18665	Sterimol/L: 19.9857

Surface and Volume Properties
Accessible surface: 653.344	Positive charged surface: 448.661	Negative charged surface: 204.683	Volume: 331.875
Hydrophobic surface: 482.919	Hydrophilic surface: 170.425

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01828669
IBS-ZINC02307280