MMsINC Database Search


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

MMsINC code: MMs02182609

Type: Ionized
Formula: C₁₇H₂₁O₃-

SMILES:

O=C1CCCCC1C(C(C(=O)[O-])(C)C)c1ccccc1

InChI:

InChI=1/C17H22O3/c1-17(2,16(19)20)15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)18/h3-5,8-9,13,15H,6-7,10-11H2,1-2H3,(H,19,20)/p-1/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0514 kcal/mol

Physical Properties
Molecular Weight: 273.352 g/mol	logS: -2.87357	SlogP: 2.3056	Reactive groups: 0

Topological Properties
Globularity: 0.23662	Sterimol/B1: 2.38519	Sterimol/B2: 3.28367	Sterimol/B3: 5.18408
Sterimol/B4: 6.83241	Sterimol/L: 12.0805

Surface and Volume Properties
Accessible surface: 484.461	Positive charged surface: 296.913	Negative charged surface: 187.549	Volume: 278.375
Hydrophobic surface: 375.578	Hydrophilic surface: 108.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02182608
MDPI-ZINC03850129