MMsINC Database Search


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

MMsINC code: MMs00883271

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(CCCCCC)c1ccc(cc1)-c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H22O3/c1-2-3-4-5-14-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)19(20)21/h6-13H,2-5,14H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.916 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.90568	SlogP: 5.0109	Reactive groups: 0

Topological Properties
Globularity: 0.00696767	Sterimol/B1: 2.37597	Sterimol/B2: 2.37633	Sterimol/B3: 3.67744
Sterimol/B4: 5.00786	Sterimol/L: 22.1377

Surface and Volume Properties
Accessible surface: 604.107	Positive charged surface: 374.75	Negative charged surface: 218.54	Volume: 306.875
Hydrophobic surface: 478.601	Hydrophilic surface: 125.506

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00883272
CHEMDIV-ZINC02566763