MMsINC Database Search


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MMsINC code: MMs00260607

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O1c2c(C3=C(CCC(C3)C)C1=O)c(O)cc(c2)CCCCCC

InChI:

InChI=1/C20H26O3/c1-3-4-5-6-7-14-11-17(21)19-16-10-13(2)8-9-15(16)20(22)23-18(19)12-14/h11-13,21H,3-10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5279 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -7.25004	SlogP: 5.00757	Reactive groups: 0

Topological Properties
Globularity: 0.0465528	Sterimol/B1: 2.08268	Sterimol/B2: 4.04866	Sterimol/B3: 5.10933
Sterimol/B4: 5.75634	Sterimol/L: 19.2027

Surface and Volume Properties
Accessible surface: 596.886	Positive charged surface: 432.4	Negative charged surface: 164.486	Volume: 322.875
Hydrophobic surface: 462.249	Hydrophilic surface: 134.637

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.