MMsINC Database Search


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

MMsINC code: MMs02471675

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC(=O)C(C)c1c2c(cc3CCCCc3c2)ccc1

InChI:

InChI=1/C17H18O2/c1-11(17(18)19)15-8-4-7-14-9-12-5-2-3-6-13(12)10-16(14)15/h4,7-11H,2-3,5-6H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2682 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.37164	SlogP: 3.90664	Reactive groups: 0

Topological Properties
Globularity: 0.0821721	Sterimol/B1: 2.39276	Sterimol/B2: 3.20923	Sterimol/B3: 5.10061
Sterimol/B4: 6.34751	Sterimol/L: 12.8533

Surface and Volume Properties
Accessible surface: 481.082	Positive charged surface: 304.916	Negative charged surface: 165.897	Volume: 255.125
Hydrophobic surface: 376.373	Hydrophilic surface: 104.709

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

MMs02471676
NCID-ZINC05540557