MMsINC Database Search


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

MMsINC code: MMs00008617

Type: Neutral
Formula: C₁₇H₂₆O

SMILES:

O=C(C)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C17H26O/c1-10(2)14-8-15(11(3)4)17(13(7)18)16(9-14)12(5)6/h8-12H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6655 kcal/mol

Physical Properties
Molecular Weight: 246.394 g/mol	logS: -6.21023	SlogP: 5.2594	Reactive groups: 0

Topological Properties
Globularity: 0.242521	Sterimol/B1: 2.50855	Sterimol/B2: 2.85501	Sterimol/B3: 4.82683
Sterimol/B4: 7.70881	Sterimol/L: 10.9197

Surface and Volume Properties
Accessible surface: 511.28	Positive charged surface: 339.995	Negative charged surface: 171.285	Volume: 284.375
Hydrophobic surface: 365.682	Hydrophilic surface: 145.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.