MMsINC Database Search


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MMsINC code: MMs03325791

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1CCCCC1C(C1(O)CCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C20H30O2/c1-15-9-11-16(12-10-15)19(17-7-3-4-8-18(17)21)20(22)13-5-2-6-14-20/h9-12,17-19,21-22H,2-8,13-14H2,1H3/t17-,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5466 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -4.18015	SlogP: 4.32492	Reactive groups: 0

Topological Properties
Globularity: 0.219902	Sterimol/B1: 2.4971	Sterimol/B2: 3.33021	Sterimol/B3: 4.52637
Sterimol/B4: 9.48836	Sterimol/L: 12.893

Surface and Volume Properties
Accessible surface: 540.75	Positive charged surface: 403.01	Negative charged surface: 137.74	Volume: 320.25
Hydrophobic surface: 490.521	Hydrophilic surface: 50.229

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

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.