MMsINC Database Search


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

MMsINC code: MMs02453692

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O=C(C)c1cc(c2c(c1)C(CCC2(CC)C)(CC)C)C

InChI:

InChI=1/C19H28O/c1-7-18(5)9-10-19(6,8-2)17-13(3)11-15(14(4)20)12-16(17)18/h11-12H,7-10H2,1-6H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.304 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -7.13863	SlogP: 5.32682	Reactive groups: 0

Topological Properties
Globularity: 0.169234	Sterimol/B1: 2.35402	Sterimol/B2: 3.15405	Sterimol/B3: 4.26068
Sterimol/B4: 9.21795	Sterimol/L: 12.2665

Surface and Volume Properties
Accessible surface: 504.02	Positive charged surface: 319.142	Negative charged surface: 184.878	Volume: 299
Hydrophobic surface: 387.285	Hydrophilic surface: 116.735

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.