MMsINC Database Search


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

MMsINC code: MMs03405450

Type: Neutral
Formula: C₁₃H₁₈O₂

SMILES:

O(C)c1ccc(cc1)C\C=C(\CCO)/C

InChI:

InChI=1/C13H18O2/c1-11(9-10-14)3-4-12-5-7-13(15-2)8-6-12/h3,5-8,14H,4,9-10H2,1-2H3/b11-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3657 kcal/mol

Physical Properties
Molecular Weight: 206.285 g/mol	logS: -2.61279	SlogP: 2.56637	Reactive groups: 0

Topological Properties
Globularity: 0.120504	Sterimol/B1: 2.45917	Sterimol/B2: 2.53823	Sterimol/B3: 5.22887
Sterimol/B4: 5.45493	Sterimol/L: 14.0053

Surface and Volume Properties
Accessible surface: 460.09	Positive charged surface: 330.366	Negative charged surface: 129.725	Volume: 224.125
Hydrophobic surface: 385.798	Hydrophilic surface: 74.292

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.