MMsINC Database Search


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

MMsINC code: MMs03520425

Type: Neutral
Formula: C₂₁H₂₈O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC3)C(=C=C)C(=O)CC1)C

InChI:

InChI=1/C21H28O2/c1-4-13-15-6-5-14-16-7-8-19(23)21(16,3)11-9-17(14)20(15,2)12-10-18(13)22/h14-17H,1,5-12H2,2-3H3/t14-,15-,16-,17-,20-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.832 kcal/mol

Physical Properties
Molecular Weight: 312.453 g/mol	logS: -4.94525	SlogP: 4.4885	Reactive groups: 0

Topological Properties
Globularity: 0.120414	Sterimol/B1: 2.0673	Sterimol/B2: 3.55825	Sterimol/B3: 4.71587
Sterimol/B4: 5.42745	Sterimol/L: 14.1531

Surface and Volume Properties
Accessible surface: 519.014	Positive charged surface: 335.56	Negative charged surface: 183.454	Volume: 319.25
Hydrophobic surface: 381.694	Hydrophilic surface: 137.32

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

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.