MMsINC Database Search


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

MMsINC code: MMs03130444

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C1CC2C(C3CCC(CC)C13C)CCC1CCCCC12C

InChI:

InChI=1/C21H34O/c1-4-14-9-11-17-16-10-8-15-7-5-6-12-20(15,2)18(16)13-19(22)21(14,17)3/h14-18H,4-13H2,1-3H3/t14-,15+,16+,17-,18+,20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.327 kcal/mol

Physical Properties
Molecular Weight: 302.502 g/mol	logS: -7.54861	SlogP: 5.6244	Reactive groups: 0

Topological Properties
Globularity: 0.113869	Sterimol/B1: 3.29752	Sterimol/B2: 3.75061	Sterimol/B3: 4.11381
Sterimol/B4: 5.23716	Sterimol/L: 15.4892

Surface and Volume Properties
Accessible surface: 517.045	Positive charged surface: 384.547	Negative charged surface: 132.498	Volume: 327
Hydrophobic surface: 434.136	Hydrophilic surface: 82.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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.