MMsINC Database Search


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

MMsINC code: MMs03308524

Type: Neutral
Formula: C₁₅H₂₂O₂

SMILES:

OC1C2C(CC2(C)C)C(CC\C=C(/C)\C1=O)=C

InChI:

InChI=1/C15H22O2/c1-9-6-5-7-10(2)13(16)14(17)12-11(9)8-15(12,3)4/h7,11-12,14,17H,1,5-6,8H2,2-4H3/b10-7-/t11-,12-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.184 kcal/mol

Physical Properties
Molecular Weight: 234.339 g/mol	logS: -3.33005	SlogP: 2.875	Reactive groups: 1

Topological Properties
Globularity: 0.407249	Sterimol/B1: 2.79671	Sterimol/B2: 3.6217	Sterimol/B3: 4.71302
Sterimol/B4: 6.15223	Sterimol/L: 11.0855

Surface and Volume Properties
Accessible surface: 425.152	Positive charged surface: 242.174	Negative charged surface: 132.439	Volume: 246.75
Hydrophobic surface: 301.784	Hydrophilic surface: 123.368

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.