MMsINC Database Search


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MMsINC code: MMs03093185

Type: Neutral
Formula: C₁₉H₃₂O₂

SMILES:

OCC1C2=C(CC1(C)C)CC1(CC(CC2(C1)CO)(C)C)C

InChI:

InChI=1/C19H32O2/c1-16(2)9-18(5)7-13-6-17(3,4)14(8-20)15(13)19(10-16,11-18)12-21/h14,20-21H,6-12H2,1-5H3/t14-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.695 kcal/mol

Physical Properties
Molecular Weight: 292.463 g/mol	logS: -4.53687	SlogP: 3.9202	Reactive groups: 0

Topological Properties
Globularity: 0.394949	Sterimol/B1: 3.49192	Sterimol/B2: 4.89972	Sterimol/B3: 5.06312
Sterimol/B4: 6.56289	Sterimol/L: 11.6279

Surface and Volume Properties
Accessible surface: 500.002	Positive charged surface: 390.42	Negative charged surface: 109.582	Volume: 314.25
Hydrophobic surface: 345.532	Hydrophilic surface: 154.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.