MMsINC Database Search


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

MMsINC code: MMs02318682

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C(=O)C(C(=O)C)(CC)c1ccccc1)CC

InChI:

InChI=1/C14H18O3/c1-4-14(11(3)15,13(16)17-5-2)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6244 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.08555	SlogP: 2.4865	Reactive groups: 0

Topological Properties
Globularity: 0.215035	Sterimol/B1: 2.56599	Sterimol/B2: 4.03946	Sterimol/B3: 4.20621
Sterimol/B4: 6.31609	Sterimol/L: 13.267

Surface and Volume Properties
Accessible surface: 451.398	Positive charged surface: 283.486	Negative charged surface: 167.912	Volume: 237.125
Hydrophobic surface: 368.211	Hydrophilic surface: 83.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.