MMsINC Database Search


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

MMsINC code: MMs03405875

Type: Neutral
Formula: C₂₀H₃₂O₂

SMILES:

OC\1CC(CC\C(=C\CC\C(=C/C\C=C/1\C)\C)\C)C(CO)=C

InChI:

InChI=1/C20H32O2/c1-15-7-5-8-16(2)11-12-19(18(4)14-21)13-20(22)17(3)10-6-9-15/h8-10,19-22H,4-7,11-14H2,1-3H3/b15-9+,16-8-,17-10-/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=282.423 kcal/mol

Physical Properties
Molecular Weight: 304.474 g/mol	logS: -3.29028	SlogP: 4.7051	Reactive groups: 0

Topological Properties
Globularity: 0.482428	Sterimol/B1: 2.26469	Sterimol/B2: 2.83032	Sterimol/B3: 7.14522
Sterimol/B4: 9.39551	Sterimol/L: 11.5304

Surface and Volume Properties
Accessible surface: 533.234	Positive charged surface: 395.136	Negative charged surface: 138.098	Volume: 330.75
Hydrophobic surface: 425.187	Hydrophilic surface: 108.047

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.