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MMsINC code: MMs02184616

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)=125.469 kcal/mol

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

Topological Properties
Globularity: 0.172446	Sterimol/B1: 3.4489	Sterimol/B2: 3.65544	Sterimol/B3: 4.55273
Sterimol/B4: 5.48745	Sterimol/L: 15.1595

Surface and Volume Properties
Accessible surface: 520.141	Positive charged surface: 332.773	Negative charged surface: 187.368	Volume: 326
Hydrophobic surface: 397.045	Hydrophilic surface: 123.096

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

MMs02184617
MDPI-ZINC04261416