MMsINC Database Search


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

MMsINC code: MMs01817922

Type: Neutral
Formula: C₁₇H₂₅NO₄

SMILES:

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

InChI:

InChI=1/C17H25NO4/c1-3-5-6-12-22-14-10-8-13(9-11-14)16(19)18-15(7-4-2)17(20)21/h8-11,15H,3-7,12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5096 kcal/mol

Physical Properties
Molecular Weight: 307.39 g/mol	logS: -4.18085	SlogP: 3.2387	Reactive groups: 0

Topological Properties
Globularity: 0.0413728	Sterimol/B1: 3.36062	Sterimol/B2: 3.4576	Sterimol/B3: 3.91662
Sterimol/B4: 6.59841	Sterimol/L: 18.9352

Surface and Volume Properties
Accessible surface: 623.309	Positive charged surface: 422.872	Negative charged surface: 200.437	Volume: 314.625
Hydrophobic surface: 453.802	Hydrophilic surface: 169.507

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

MMs01817923
IBS-ZINC02262361