MMsINC Database Search


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

MMsINC code: MMs01653657

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O1CCN(CC1)C(=O)CC1(CCCC1)C(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C23H27NO4/c25-21(24-12-14-27-15-13-24)16-23(10-3-4-11-23)22(26)28-17-19-8-5-7-18-6-1-2-9-20(18)19/h1-2,5-9H,3-4,10-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.726 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -5.09833	SlogP: 3.9587	Reactive groups: 0

Topological Properties
Globularity: 0.158979	Sterimol/B1: 3.39419	Sterimol/B2: 4.80609	Sterimol/B3: 6.01018
Sterimol/B4: 7.24909	Sterimol/L: 16.0194

Surface and Volume Properties
Accessible surface: 663.863	Positive charged surface: 453.752	Negative charged surface: 198.931	Volume: 375.875
Hydrophobic surface: 619.668	Hydrophilic surface: 44.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.