MMsINC Database Search


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

MMsINC code: MMs03302107

Type: Neutral
Formula: C₁₈H₃₀O₂

SMILES:

OC(C(C(O)(C(C)C)C)c1ccc(cc1)C)(C(C)C)C

InChI:

InChI=1/C18H30O2/c1-12(2)17(6,19)16(18(7,20)13(3)4)15-10-8-14(5)9-11-15/h8-13,16,19-20H,1-7H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.665 kcal/mol

Physical Properties
Molecular Weight: 278.436 g/mol	logS: -3.47923	SlogP: 3.89262	Reactive groups: 0

Topological Properties
Globularity: 0.353201	Sterimol/B1: 3.65142	Sterimol/B2: 4.11573	Sterimol/B3: 5.29372
Sterimol/B4: 5.80961	Sterimol/L: 11.6124

Surface and Volume Properties
Accessible surface: 487.865	Positive charged surface: 323.668	Negative charged surface: 164.198	Volume: 303.625
Hydrophobic surface: 357.735	Hydrophilic surface: 130.13

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.