MMsINC Database Search


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MMsINC code: MMs01729999

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)=159.42 kcal/mol

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

Topological Properties
Globularity: 0.127092	Sterimol/B1: 3.19028	Sterimol/B2: 3.49692	Sterimol/B3: 4.89227
Sterimol/B4: 5.41492	Sterimol/L: 15.9002

Surface and Volume Properties
Accessible surface: 545.502	Positive charged surface: 367.633	Negative charged surface: 177.87	Volume: 328.875
Hydrophobic surface: 430.297	Hydrophilic surface: 115.205

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

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Ions/Tautomers related molecules: no related molecules available.