MMsINC Database Search


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

MMsINC code: MMs00456821

Type: Neutral
Formula: C₁₉H₂₆O₂

SMILES:

O=C1CC=C2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H26O2/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/h5,12,14,16H,3-4,6-11H2,1-2H3/t12-,14+,16-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1335 kcal/mol

Physical Properties
Molecular Weight: 286.415 g/mol	logS: -4.35826	SlogP: 4.0874	Reactive groups: 0

Topological Properties
Globularity: 0.372813	Sterimol/B1: 2.30531	Sterimol/B2: 4.24232	Sterimol/B3: 4.75365
Sterimol/B4: 6.25552	Sterimol/L: 11.4425

Surface and Volume Properties
Accessible surface: 460.896	Positive charged surface: 315.654	Negative charged surface: 145.242	Volume: 288.875
Hydrophobic surface: 341.927	Hydrophilic surface: 118.969

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.