MMsINC Database Search


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

MMsINC code: MMs02321819

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

O(C(=O)c1ccc(cc1)C(C)(C)C)CC(C)C

InChI:

InChI=1/C15H22O2/c1-11(2)10-17-14(16)12-6-8-13(9-7-12)15(3,4)5/h6-9,11H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9416 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -4.51694	SlogP: 3.7969	Reactive groups: 0

Topological Properties
Globularity: 0.0474626	Sterimol/B1: 2.37906	Sterimol/B2: 2.79709	Sterimol/B3: 4.37989
Sterimol/B4: 5.75473	Sterimol/L: 15.6697

Surface and Volume Properties
Accessible surface: 498.433	Positive charged surface: 333.73	Negative charged surface: 164.703	Volume: 257.25
Hydrophobic surface: 373.595	Hydrophilic surface: 124.838

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.