MMsINC Database Search


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

MMsINC code: MMs02298487

Type: Neutral
Formula: C₁₇H₂₂O₃

SMILES:

O(CCC/1(CCCC\C\1=C\C(O)=O)c1ccccc1)C

InChI:

InChI=1/C17H22O3/c1-20-12-11-17(14-7-3-2-4-8-14)10-6-5-9-15(17)13-16(18)19/h2-4,7-8,13H,5-6,9-12H2,1H3,(H,18,19)/b15-13-/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2958.33 kcal/mol

Physical Properties
Molecular Weight: 274.36 g/mol	logS: -3.91456	SlogP: 3.5459	Reactive groups: 0

Topological Properties
Globularity: 0.390118	Sterimol/B1: 2.26414	Sterimol/B2: 3.36813	Sterimol/B3: 4.93145
Sterimol/B4: 8.80801	Sterimol/L: 11.601

Surface and Volume Properties
Accessible surface: 479.75	Positive charged surface: 356.557	Negative charged surface: 123.193	Volume: 273.875
Hydrophobic surface: 409.165	Hydrophilic surface: 70.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02298488
NCID-ZINC01661355