MMsINC Database Search


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

MMsINC code: MMs02189233

Type: Neutral
Formula: C₁₅H₂₆O

SMILES:

OC1(C2C(C=C(CC2)C)C(CC1)C(C)C)C

InChI:

InChI=1/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.452 kcal/mol

Physical Properties
Molecular Weight: 222.372 g/mol	logS: -3.54348	SlogP: 3.7759	Reactive groups: 0

Topological Properties
Globularity: 0.224447	Sterimol/B1: 2.91112	Sterimol/B2: 3.66309	Sterimol/B3: 4.82415
Sterimol/B4: 4.99168	Sterimol/L: 11.0679

Surface and Volume Properties
Accessible surface: 427.984	Positive charged surface: 316.049	Negative charged surface: 111.935	Volume: 249
Hydrophobic surface: 336.233	Hydrophilic surface: 91.751

Pharmacophoric Properties
Hydrogen bond donors: 1	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.