MMsINC Database Search


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MMsINC code: MMs00016139

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)=127.57 kcal/mol

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

Topological Properties
Globularity: 0.16995	Sterimol/B1: 2.1083	Sterimol/B2: 3.74943	Sterimol/B3: 4.9318
Sterimol/B4: 5.37941	Sterimol/L: 13.1132

Surface and Volume Properties
Accessible surface: 480.961	Positive charged surface: 352.043	Negative charged surface: 128.917	Volume: 301.375
Hydrophobic surface: 369.298	Hydrophilic surface: 111.663

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.