MMsINC Database Search


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

MMsINC code: MMs03444422

Type: Neutral
Formula: C₁₄H₁₈O₂

SMILES:

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

InChI:

InChI=1/C14H18O2/c1-3-12(2)11-16-14(15)10-9-13-7-5-4-6-8-13/h4-10,12H,3,11H2,1-2H3/b10-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8758 kcal/mol

Physical Properties
Molecular Weight: 218.296 g/mol	logS: -3.5184	SlogP: 3.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0222396	Sterimol/B1: 2.44288	Sterimol/B2: 3.76982	Sterimol/B3: 3.92258
Sterimol/B4: 4.24297	Sterimol/L: 17.1122

Surface and Volume Properties
Accessible surface: 488.205	Positive charged surface: 299.439	Negative charged surface: 188.766	Volume: 237.375
Hydrophobic surface: 405.86	Hydrophilic surface: 82.345

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