MMsINC Database Search


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

MMsINC code: MMs03168282

Type: Neutral
Formula: C₁₈H₂₆O₃

SMILES:

O(C(=O)C(O)c1ccccc1)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C18H26O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-17,19H,9-11H2,1-3H3/t13-,15+,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2 kcal/mol

Physical Properties
Molecular Weight: 290.403 g/mol	logS: -4.78264	SlogP: 3.8195	Reactive groups: 0

Topological Properties
Globularity: 0.134824	Sterimol/B1: 3.30464	Sterimol/B2: 3.65168	Sterimol/B3: 3.89177
Sterimol/B4: 7.21855	Sterimol/L: 14.3139

Surface and Volume Properties
Accessible surface: 537.101	Positive charged surface: 356.973	Negative charged surface: 180.128	Volume: 302.625
Hydrophobic surface: 416.907	Hydrophilic surface: 120.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.