MMsINC Database Search


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MMsINC code: MMs00016140

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC1CCC2C3C(CCC12C)C1(C(CC(=O)CC1)CC3)C

InChI:

InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14+,15-,16+,17+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.079 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.54661	SlogP: 3.9591	Reactive groups: 0

Topological Properties
Globularity: 0.285558	Sterimol/B1: 2.00196	Sterimol/B2: 4.21525	Sterimol/B3: 4.59838
Sterimol/B4: 6.67478	Sterimol/L: 12.1473

Surface and Volume Properties
Accessible surface: 473.128	Positive charged surface: 342.517	Negative charged surface: 130.612	Volume: 301.125
Hydrophobic surface: 360.911	Hydrophilic surface: 112.217

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.