MMsINC Database Search


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MMsINC code: MMs02398912

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O(C(=O)C)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C

InChI:

InChI=1/C21H30O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.9 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -5.08214	SlogP: 4.45	Reactive groups: 1

Topological Properties
Globularity: 0.141178	Sterimol/B1: 2.4572	Sterimol/B2: 2.966	Sterimol/B3: 5.32534
Sterimol/B4: 6.04278	Sterimol/L: 16.0887

Surface and Volume Properties
Accessible surface: 544.721	Positive charged surface: 364.909	Negative charged surface: 179.812	Volume: 336
Hydrophobic surface: 432.752	Hydrophilic surface: 111.969

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.