MMsINC Database Search


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

MMsINC code: MMs02276991

Type: Neutral
Formula: C₁₅H₁₈O₂

SMILES:

O1c2c(cc(cc2)C(C)(C)C)C(C)=C(C)C1=O

InChI:

InChI=1/C15H18O2/c1-9-10(2)14(16)17-13-7-6-11(8-12(9)13)15(3,4)5/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8116 kcal/mol

Physical Properties
Molecular Weight: 230.307 g/mol	logS: -5.13793	SlogP: 3.6965	Reactive groups: 0

Topological Properties
Globularity: 0.0708155	Sterimol/B1: 1.969	Sterimol/B2: 3.61761	Sterimol/B3: 3.63089
Sterimol/B4: 6.95759	Sterimol/L: 13.2797

Surface and Volume Properties
Accessible surface: 447.074	Positive charged surface: 271.586	Negative charged surface: 175.488	Volume: 240.5
Hydrophobic surface: 337.514	Hydrophilic surface: 109.56

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

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.