MMsINC Database Search


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

MMsINC code: MMs02265857

Type: Neutral
Formula: C₂₀H₂₇NO₄

SMILES:

OC1CCCCC1C(O)CC1CC(=O)N(Cc2ccccc2)C(=O)C1

InChI:

InChI=1/C20H27NO4/c22-17-9-5-4-8-16(17)18(23)10-15-11-19(24)21(20(25)12-15)13-14-6-2-1-3-7-14/h1-3,6-7,15-18,22-23H,4-5,8-13H2/t16-,17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7255 kcal/mol

Physical Properties
Molecular Weight: 345.439 g/mol	logS: -2.94373	SlogP: 2.5203	Reactive groups: 0

Topological Properties
Globularity: 0.078649	Sterimol/B1: 2.39144	Sterimol/B2: 3.64649	Sterimol/B3: 4.09365
Sterimol/B4: 5.95608	Sterimol/L: 17.2343

Surface and Volume Properties
Accessible surface: 599.686	Positive charged surface: 410.184	Negative charged surface: 189.502	Volume: 341.25
Hydrophobic surface: 465.242	Hydrophilic surface: 134.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.