MMsINC Database Search


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

MMsINC code: MMs02861380

Type: Neutral
Formula: C₁₆H₁₈O₂

SMILES:

O(C)c1cc2CCC=3C(CCC(=O)C=3C)c2cc1

InChI:

InChI=1/C16H18O2/c1-10-13-5-3-11-9-12(18-2)4-6-14(11)15(13)7-8-16(10)17/h4,6,9,15H,3,5,7-8H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.543 kcal/mol

Physical Properties
Molecular Weight: 242.318 g/mol	logS: -3.44723	SlogP: 3.40437	Reactive groups: 1

Topological Properties
Globularity: 0.0706945	Sterimol/B1: 2.62462	Sterimol/B2: 3.48687	Sterimol/B3: 3.91856
Sterimol/B4: 5.84559	Sterimol/L: 14.2196

Surface and Volume Properties
Accessible surface: 459.294	Positive charged surface: 312.668	Negative charged surface: 146.626	Volume: 245.5
Hydrophobic surface: 407.159	Hydrophilic surface: 52.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.