MMsINC Database Search


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

MMsINC code: MMs01878041

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O(C(=O)C)C1CC2=CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C

InChI:

InChI=1/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.524 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -4.12899	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 0.135951	Sterimol/B1: 2.25225	Sterimol/B2: 2.64798	Sterimol/B3: 5.0667
Sterimol/B4: 6.53428	Sterimol/L: 15.0869

Surface and Volume Properties
Accessible surface: 546.855	Positive charged surface: 371.333	Negative charged surface: 175.523	Volume: 334.875
Hydrophobic surface: 435.88	Hydrophilic surface: 110.975

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.