MMsINC Database Search


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

MMsINC code: MMs02179863

Type: Neutral
Formula: C₂₁H₂₆O₂

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C21H26O2/c1-14(2)19-11-8-15(3)12-20(19)23-21(22)18-10-9-16-6-4-5-7-17(16)13-18/h4-7,9-10,13-15,19-20H,8,11-12H2,1-3H3/t15-,19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3104 kcal/mol

Physical Properties
Molecular Weight: 310.437 g/mol	logS: -6.86306	SlogP: 5.4574	Reactive groups: 0

Topological Properties
Globularity: 0.0892925	Sterimol/B1: 2.32645	Sterimol/B2: 3.61292	Sterimol/B3: 4.25169
Sterimol/B4: 7.93496	Sterimol/L: 16.5209

Surface and Volume Properties
Accessible surface: 575.373	Positive charged surface: 358.564	Negative charged surface: 205.207	Volume: 328.375
Hydrophobic surface: 500.708	Hydrophilic surface: 74.665

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.