MMsINC Database Search


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MMsINC code: MMs02274295

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1(CCC2C3C(C4=C(CC(=O)CC4)CC3)CCC12C)CC

InChI:

InChI=1/C20H30O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h16-18,22H,3-12H2,1-2H3/t16-,17-,18+,19+,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.925 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -3.65971	SlogP: 4.4134	Reactive groups: 0

Topological Properties
Globularity: 0.0935173	Sterimol/B1: 3.02077	Sterimol/B2: 3.44958	Sterimol/B3: 3.84654
Sterimol/B4: 5.1221	Sterimol/L: 15.3637

Surface and Volume Properties
Accessible surface: 517.929	Positive charged surface: 382.549	Negative charged surface: 135.38	Volume: 313
Hydrophobic surface: 404.462	Hydrophilic surface: 113.467

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.