MMsINC Database Search


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MMsINC code: MMs01726009

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/h3,13-17,20-21H,4-11H2,1-2H3/t13-,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)=132.803 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -3.61673	SlogP: 3.671	Reactive groups: 0

Topological Properties
Globularity: 0.174203	Sterimol/B1: 2.30195	Sterimol/B2: 2.40527	Sterimol/B3: 5.75322
Sterimol/B4: 5.93074	Sterimol/L: 13.6719

Surface and Volume Properties
Accessible surface: 485.37	Positive charged surface: 379.954	Negative charged surface: 105.416	Volume: 303
Hydrophobic surface: 366.827	Hydrophilic surface: 118.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.