MMsINC Database Search


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

MMsINC code: MMs02904413

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(=O)C(C)(C)c1ccc(cc1)C#CCCO)C

InChI:

InChI=1/C15H18O3/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10,16H,5,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2504 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.8128	SlogP: 1.87111	Reactive groups: 0

Topological Properties
Globularity: 0.0653504	Sterimol/B1: 2.29625	Sterimol/B2: 3.27138	Sterimol/B3: 4.17964
Sterimol/B4: 5.93053	Sterimol/L: 17.4302

Surface and Volume Properties
Accessible surface: 522.01	Positive charged surface: 366.384	Negative charged surface: 155.627	Volume: 256.25
Hydrophobic surface: 396.226	Hydrophilic surface: 125.784

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.