MMsINC Database Search


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

MMsINC code: MMs02177108

Type: Neutral
Formula: C₁₉H₃₂O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(C(CC(O)CC1)CC3)C

InChI:

InChI=1/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15+,16-,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.408 kcal/mol

Physical Properties
Molecular Weight: 292.463 g/mol	logS: -4.65242	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.174873	Sterimol/B1: 2.37025	Sterimol/B2: 2.69804	Sterimol/B3: 4.71064
Sterimol/B4: 6.14329	Sterimol/L: 13.2317

Surface and Volume Properties
Accessible surface: 488.361	Positive charged surface: 388.621	Negative charged surface: 99.7397	Volume: 304.75
Hydrophobic surface: 379.5	Hydrophilic surface: 108.861

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 8

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.