MMsINC Database Search


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

MMsINC code: MMs02312671

Type: Neutral
Formula: C₂₄H₃₄O₂

SMILES:

Oc1ccc(cc1CCC)C(C(CC)c1cc(CCC)c(O)cc1)CC

InChI:

InChI=1/C24H34O2/c1-5-9-19-15-17(11-13-23(19)25)21(7-3)22(8-4)18-12-14-24(26)20(16-18)10-6-2/h11-16,21-22,25-26H,5-10H2,1-4H3/t21-,22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1765 kcal/mol

Physical Properties
Molecular Weight: 354.534 g/mol	logS: -7.59498	SlogP: 6.69014	Reactive groups: 0

Topological Properties
Globularity: 0.115486	Sterimol/B1: 3.76376	Sterimol/B2: 3.87715	Sterimol/B3: 6.43351
Sterimol/B4: 7.10937	Sterimol/L: 18.96

Surface and Volume Properties
Accessible surface: 678.351	Positive charged surface: 474.627	Negative charged surface: 203.724	Volume: 394.125
Hydrophobic surface: 512.906	Hydrophilic surface: 165.445

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.