MMsINC Database Search


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

MMsINC code: MMs02285134

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

Oc1cc2c(cc1)C(CCC2)C(C)C

InChI:

InChI=1/C13H18O/c1-9(2)12-5-3-4-10-8-11(14)6-7-13(10)12/h6-9,12,14H,3-5H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0568 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -4.44483	SlogP: 3.46807	Reactive groups: 0

Topological Properties
Globularity: 0.155258	Sterimol/B1: 2.87835	Sterimol/B2: 3.37468	Sterimol/B3: 3.72154
Sterimol/B4: 5.79175	Sterimol/L: 11.5971

Surface and Volume Properties
Accessible surface: 395.51	Positive charged surface: 275.298	Negative charged surface: 120.212	Volume: 206.25
Hydrophobic surface: 306.762	Hydrophilic surface: 88.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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.