MMsINC Database Search


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

MMsINC code: MMs02440075

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC1CC2CCC3C(CCC4C3CCCC4=O)C2(CC1)C

InChI:

InChI=1/C19H30O2/c1-19-10-9-13(20)11-12(19)5-6-15-14-3-2-4-18(21)16(14)7-8-17(15)19/h12-17,20H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.091 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.86006	SlogP: 3.9591	Reactive groups: 0

Topological Properties
Globularity: 0.120895	Sterimol/B1: 2.48859	Sterimol/B2: 2.8053	Sterimol/B3: 4.67976
Sterimol/B4: 6.0581	Sterimol/L: 14.5624

Surface and Volume Properties
Accessible surface: 481.119	Positive charged surface: 361.573	Negative charged surface: 119.546	Volume: 298.375
Hydrophobic surface: 382.287	Hydrophilic surface: 98.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.