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MMsINC code: MMs02184622

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

O=C1CC(=O)C=C2CCC3C4CCC(C(=O)C)C4(CCC3C12C)C

InChI:

InChI=1/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)11-19(24)21(13,3)18(15)8-9-20(16,17)2/h10,15-18H,4-9,11H2,1-3H3/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)=106.647 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -5.20483	SlogP: 3.9025	Reactive groups: 1

Topological Properties
Globularity: 0.172171	Sterimol/B1: 2.66879	Sterimol/B2: 3.12378	Sterimol/B3: 5.16996
Sterimol/B4: 6.48025	Sterimol/L: 14.7745

Surface and Volume Properties
Accessible surface: 518.574	Positive charged surface: 317.789	Negative charged surface: 200.785	Volume: 327.5
Hydrophobic surface: 390.38	Hydrophilic surface: 128.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02184623
MDPI-ZINC04261421