MMsINC Database Search


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

MMsINC code: MMs00141229

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O1C(CC(=O)CC1(C)C)C1(O)c2c(N(CCC)C1=O)cccc2

InChI:

InChI=1/C18H23NO4/c1-4-9-19-14-8-6-5-7-13(14)18(22,16(19)21)15-10-12(20)11-17(2,3)23-15/h5-8,15,22H,4,9-11H2,1-3H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5552 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -2.97091	SlogP: 2.469	Reactive groups: 0

Topological Properties
Globularity: 0.221695	Sterimol/B1: 2.48986	Sterimol/B2: 3.81941	Sterimol/B3: 5.26174
Sterimol/B4: 8.0156	Sterimol/L: 13.802

Surface and Volume Properties
Accessible surface: 545.806	Positive charged surface: 348.991	Negative charged surface: 196.816	Volume: 308.75
Hydrophobic surface: 390.711	Hydrophilic surface: 155.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.