MMsINC Database Search


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MMsINC code: MMs02189036

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

Oc1ccc2c(CCC3C(CCCC23C)(C(OC)=O)C)c1C(C)C

InChI:

InChI=1/C21H30O3/c1-13(2)18-14-7-10-17-20(3,15(14)8-9-16(18)22)11-6-12-21(17,4)19(23)24-5/h8-9,13,17,22H,6-7,10-12H2,1-5H3/t17-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.691 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.78844	SlogP: 4.69887	Reactive groups: 0

Topological Properties
Globularity: 0.203526	Sterimol/B1: 3.07398	Sterimol/B2: 3.88727	Sterimol/B3: 5.27579
Sterimol/B4: 5.87687	Sterimol/L: 12.8441

Surface and Volume Properties
Accessible surface: 541.619	Positive charged surface: 397.984	Negative charged surface: 143.635	Volume: 334.875
Hydrophobic surface: 432.622	Hydrophilic surface: 108.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.