MMsINC Database Search


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

MMsINC code: MMs02386760

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

OC1CCC2C=3C(CCC12C)c1c(cc(O)cc1)CC=3

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/h3-5,10,14,16-17,19-20H,2,6-9H2,1H3/t14-,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.362 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -3.50895	SlogP: 3.52927	Reactive groups: 0

Topological Properties
Globularity: 0.111859	Sterimol/B1: 1.969	Sterimol/B2: 3.77815	Sterimol/B3: 4.86033
Sterimol/B4: 4.92577	Sterimol/L: 14.5094

Surface and Volume Properties
Accessible surface: 476.76	Positive charged surface: 338.027	Negative charged surface: 138.734	Volume: 271
Hydrophobic surface: 357.274	Hydrophilic surface: 119.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.