MMsINC Database Search


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MMsINC code: MMs01870888

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.544 kcal/mol

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

Topological Properties
Globularity: 0.13088	Sterimol/B1: 1.969	Sterimol/B2: 3.78114	Sterimol/B3: 4.81176
Sterimol/B4: 5.10128	Sterimol/L: 14.4446

Surface and Volume Properties
Accessible surface: 485.578	Positive charged surface: 357.297	Negative charged surface: 128.281	Volume: 302.5
Hydrophobic surface: 375.161	Hydrophilic surface: 110.417

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.