MMsINC Database Search


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

MMsINC code: MMs02326487

Type: Neutral
Formula: C₁₅H₂₄O

SMILES:

OC(Cc1ccccc1)C(CCCC)CC

InChI:

InChI=1/C15H24O/c1-3-5-11-14(4-2)15(16)12-13-9-7-6-8-10-13/h6-10,14-16H,3-5,11-12H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9414 kcal/mol

Physical Properties
Molecular Weight: 220.356 g/mol	logS: -4.009	SlogP: 3.80637	Reactive groups: 0

Topological Properties
Globularity: 0.102961	Sterimol/B1: 2.08191	Sterimol/B2: 3.20037	Sterimol/B3: 3.46921
Sterimol/B4: 8.86941	Sterimol/L: 13.5808

Surface and Volume Properties
Accessible surface: 497.809	Positive charged surface: 336.927	Negative charged surface: 160.882	Volume: 255.75
Hydrophobic surface: 427.869	Hydrophilic surface: 69.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.