MMsINC Database Search


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

MMsINC code: MMs03243038

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C(C(C(OC)C)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C19H24O2/c1-4-21-19(17-13-9-6-10-14-17)18(15(2)20-3)16-11-7-5-8-12-16/h5-15,18-19H,4H2,1-3H3/t15-,18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.695 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -4.00207	SlogP: 4.6784	Reactive groups: 0

Topological Properties
Globularity: 0.237644	Sterimol/B1: 2.30813	Sterimol/B2: 3.59221	Sterimol/B3: 4.05683
Sterimol/B4: 8.16096	Sterimol/L: 14.0152

Surface and Volume Properties
Accessible surface: 525.147	Positive charged surface: 366.362	Negative charged surface: 158.785	Volume: 304.25
Hydrophobic surface: 486.701	Hydrophilic surface: 38.446

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.