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MMsINC code: MMs03927563

Type: Tautomer
Formula: C₂₀H₃₀O₂

SMILES:

O=C1C2(C(CC1C=O)C1C(CC2)C2(C(CC1)CCCC2)C)C

InChI:

InChI=1/C20H30O2/c1-19-9-4-3-5-14(19)6-7-15-16(19)8-10-20(2)17(15)11-13(12-21)18(20)22/h12-17H,3-11H2,1-2H3/t13-,14-,15-,16+,17-,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.41 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -6.42528	SlogP: 4.4133	Reactive groups: 1

Topological Properties
Globularity: 0.146587	Sterimol/B1: 1.97162	Sterimol/B2: 4.35556	Sterimol/B3: 4.71992
Sterimol/B4: 5.66578	Sterimol/L: 15.1317

Surface and Volume Properties
Accessible surface: 498.766	Positive charged surface: 353.709	Negative charged surface: 145.057	Volume: 312.625
Hydrophobic surface: 381.832	Hydrophilic surface: 116.934

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 7

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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Parent related molecule:

MMs03927562
SIAL-ZINC05276434