MMsINC Database Search


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

MMsINC code: MMs02406131

Type: Neutral
Formula: C₈H₁₆O

SMILES:

OC1CCC(CC1C)C

InChI:

InChI=1/C8H16O/c1-6-3-4-8(9)7(2)5-6/h6-9H,3-5H2,1-2H3/t6-,7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.4006 kcal/mol

Physical Properties
Molecular Weight: 128.215 g/mol	logS: -1.57613	SlogP: 1.8034	Reactive groups: 0

Topological Properties
Globularity: 0.161827	Sterimol/B1: 2.73084	Sterimol/B2: 3.03362	Sterimol/B3: 3.435
Sterimol/B4: 4.83736	Sterimol/L: 9.61755

Surface and Volume Properties
Accessible surface: 327.003	Positive charged surface: 256.7	Negative charged surface: 70.3035	Volume: 149.125
Hydrophobic surface: 242.759	Hydrophilic surface: 84.244

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.