MMsINC Database Search


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

MMsINC code: MMs03129509

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C1c2c(CCC1CC)cccc2

InChI:

InChI=1/C12H14O/c1-2-9-7-8-10-5-3-4-6-11(10)12(9)13/h3-6,9H,2,7-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.992 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.98779	SlogP: 2.84167	Reactive groups: 0

Topological Properties
Globularity: 0.0609551	Sterimol/B1: 2.55175	Sterimol/B2: 3.16724	Sterimol/B3: 3.37339
Sterimol/B4: 5.22821	Sterimol/L: 12.1862

Surface and Volume Properties
Accessible surface: 374.091	Positive charged surface: 243.747	Negative charged surface: 130.344	Volume: 185.875
Hydrophobic surface: 329.007	Hydrophilic surface: 45.084

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

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.