MMsINC Database Search


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

MMsINC code: MMs03927396

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

OC1CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C

InChI:

InChI=1/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15-,16+,17+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8503 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -2.84342	SlogP: 3.3293	Reactive groups: 1

Topological Properties
Globularity: 0.095808	Sterimol/B1: 1.969	Sterimol/B2: 3.60345	Sterimol/B3: 4.70821
Sterimol/B4: 5.28224	Sterimol/L: 14.3281

Surface and Volume Properties
Accessible surface: 471.649	Positive charged surface: 330.662	Negative charged surface: 140.987	Volume: 271.875
Hydrophobic surface: 361.151	Hydrophilic surface: 110.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.