MMsINC Database Search


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

MMsINC code: MMs02260777

Type: Neutral
Formula: C₁₇H₂₆O₂

SMILES:

OC1CC(CC1)C1CCC=2C(CCC(=O)C=2)C1CC

InChI:

InChI=1/C17H26O2/c1-2-15-16(11-3-5-13(18)9-11)7-4-12-10-14(19)6-8-17(12)15/h10-11,13,15-18H,2-9H2,1H3/t11-,13+,15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7631 kcal/mol

Physical Properties
Molecular Weight: 262.393 g/mol	logS: -4.16257	SlogP: 3.4891	Reactive groups: 1

Topological Properties
Globularity: 0.0907543	Sterimol/B1: 2.37409	Sterimol/B2: 2.47874	Sterimol/B3: 4.1098
Sterimol/B4: 7.02634	Sterimol/L: 14.6325

Surface and Volume Properties
Accessible surface: 477.351	Positive charged surface: 339.929	Negative charged surface: 137.423	Volume: 273.125
Hydrophobic surface: 360.562	Hydrophilic surface: 116.789

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.