MMsINC Database Search


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

MMsINC code: MMs02749541

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CC(CC(C1)C)C(C)C

InChI:

InChI=1/C19H26O2/c1-14(2)17-11-15(3)12-18(13-17)21-19(20)10-9-16-7-5-4-6-8-16/h4-10,14-15,17-18H,11-13H2,1-3H3/b10-9+/t15-,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8344 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -5.80445	SlogP: 4.7038	Reactive groups: 0

Topological Properties
Globularity: 0.104141	Sterimol/B1: 2.19703	Sterimol/B2: 2.47793	Sterimol/B3: 5.56293
Sterimol/B4: 7.77843	Sterimol/L: 16.234

Surface and Volume Properties
Accessible surface: 581.912	Positive charged surface: 366.906	Negative charged surface: 215.007	Volume: 310.875
Hydrophobic surface: 490.868	Hydrophilic surface: 91.044

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.