MMsINC Database Search


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MMsINC code: MMs03400135

Type: Neutral
Formula: C₂₁H₃₀O₂

SMILES:

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

InChI:

InChI=1/C21H30O2/c1-5-6-7-8-15-12-16(22)13-19-20(15)17-11-14(2)9-10-18(17)21(3,4)23-19/h11-13,17-18,22H,5-10H2,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6139 kcal/mol

Physical Properties
Molecular Weight: 314.469 g/mol	logS: -5.77949	SlogP: 5.73577	Reactive groups: 0

Topological Properties
Globularity: 0.286386	Sterimol/B1: 3.25283	Sterimol/B2: 4.46299	Sterimol/B3: 6.01851
Sterimol/B4: 8.09915	Sterimol/L: 14.2656

Surface and Volume Properties
Accessible surface: 591.635	Positive charged surface: 423.285	Negative charged surface: 168.351	Volume: 336.375
Hydrophobic surface: 470.709	Hydrophilic surface: 120.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.