MMsINC Database Search


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

MMsINC code: MMs03379021

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

O1CCC2C(C3C(CC2)CCCC3)C1(C)C

InChI:

InChI=1/C15H26O/c1-15(2)14-12(9-10-16-15)8-7-11-5-3-4-6-13(11)14/h11-14H,3-10H2,1-2H3/t11-,12+,13+,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5311 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -4.74598	SlogP: 4.0179	Reactive groups: 0

Topological Properties
Globularity: 0.231407	Sterimol/B1: 2.18271	Sterimol/B2: 3.18915	Sterimol/B3: 3.97509
Sterimol/B4: 7.18348	Sterimol/L: 12.0077

Surface and Volume Properties
Accessible surface: 418.376	Positive charged surface: 335.038	Negative charged surface: 83.3383	Volume: 246.125
Hydrophobic surface: 381.956	Hydrophilic surface: 36.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.