MMsINC Database Search


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

MMsINC code: MMs01181661

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

O1c2c(CC1)cccc2C(=O)N(CC1CC1C(OCC)=O)CCCC

InChI:

InChI=1/C20H27NO4/c1-3-5-10-21(13-15-12-17(15)20(23)24-4-2)19(22)16-8-6-7-14-9-11-25-18(14)16/h6-8,15,17H,3-5,9-13H2,1-2H3/t15-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8629 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -3.62227	SlogP: 3.06297	Reactive groups: 0

Topological Properties
Globularity: 0.0895854	Sterimol/B1: 2.39257	Sterimol/B2: 3.35822	Sterimol/B3: 5.73089
Sterimol/B4: 8.4045	Sterimol/L: 18.7692

Surface and Volume Properties
Accessible surface: 658.491	Positive charged surface: 471.43	Negative charged surface: 187.062	Volume: 352.25
Hydrophobic surface: 523.16	Hydrophilic surface: 135.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.