MMsINC Database Search


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MMsINC code: MMs02847679

Type: Neutral
Formula: C₂₁H₃₀O₃

SMILES:

O1c2c(C3C(CCC(=C3)CO)C1(C)C)c(O)cc(c2)CCCCC

InChI:

InChI=1/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1462 kcal/mol

Physical Properties
Molecular Weight: 330.468 g/mol	logS: -4.94269	SlogP: 4.70817	Reactive groups: 0

Topological Properties
Globularity: 0.0500168	Sterimol/B1: 3.06684	Sterimol/B2: 3.81951	Sterimol/B3: 5.79854
Sterimol/B4: 6.00555	Sterimol/L: 17.6597

Surface and Volume Properties
Accessible surface: 617.483	Positive charged surface: 465.494	Negative charged surface: 151.989	Volume: 345.25
Hydrophobic surface: 454.453	Hydrophilic surface: 163.03

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

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.