MMsINC Database Search


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

MMsINC code: MMs02432862

Type: Neutral
Formula: C₉H₁₄O

SMILES:

OC1C2C=CC(C1)C2(C)C

InChI:

InChI=1/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h3-4,6-8,10H,5H2,1-2H3/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5079 kcal/mol

Physical Properties
Molecular Weight: 138.21 g/mol	logS: -1.13844	SlogP: 1.5794	Reactive groups: 0

Topological Properties
Globularity: 0.463032	Sterimol/B1: 3.30931	Sterimol/B2: 3.4803	Sterimol/B3: 3.78726
Sterimol/B4: 4.77736	Sterimol/L: 8.55597

Surface and Volume Properties
Accessible surface: 318.931	Positive charged surface: 239.955	Negative charged surface: 78.9756	Volume: 152.5
Hydrophobic surface: 218.868	Hydrophilic surface: 100.063

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.