MMsINC Database Search


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

MMsINC code: MMs02324397

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(CC(C)=C)c1c(C)c(C)c(O)c(C)c1C

InChI:

InChI=1/C14H20O2/c1-8(2)7-16-14-11(5)9(3)13(15)10(4)12(14)6/h15H,1,7H2,2-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7573 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -2.22837	SlogP: 3.58078	Reactive groups: 0

Topological Properties
Globularity: 0.086519	Sterimol/B1: 2.24401	Sterimol/B2: 3.14225	Sterimol/B3: 3.71357
Sterimol/B4: 7.25753	Sterimol/L: 13.0469

Surface and Volume Properties
Accessible surface: 458.846	Positive charged surface: 298.637	Negative charged surface: 160.209	Volume: 242
Hydrophobic surface: 385.728	Hydrophilic surface: 73.118

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.