MMsINC Database Search


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

MMsINC code: MMs03225918

Type: Neutral
Formula: C₂₁H₃₄O

SMILES:

O=C(C)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C

InChI:

InChI=1/C21H34O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h15-19H,4-13H2,1-3H3/t15-,16-,17+,18-,19-,20+,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.55 kcal/mol

Physical Properties
Molecular Weight: 302.502 g/mol	logS: -8.17551	SlogP: 5.6244	Reactive groups: 0

Topological Properties
Globularity: 0.252186	Sterimol/B1: 1.969	Sterimol/B2: 3.03574	Sterimol/B3: 5.14762
Sterimol/B4: 7.57437	Sterimol/L: 12.3919

Surface and Volume Properties
Accessible surface: 493.267	Positive charged surface: 370.123	Negative charged surface: 123.144	Volume: 325.25
Hydrophobic surface: 448.449	Hydrophilic surface: 44.818

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.