MMsINC Database Search


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MMsINC code: MMs02231784

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

O(C(=O)CCCCC)C1C2C(CC1)C(C=1C2CCC=1)(C)C

InChI:

InChI=1/C19H30O2/c1-4-5-6-10-17(20)21-16-12-11-15-18(16)13-8-7-9-14(13)19(15,2)3/h9,13,15-16,18H,4-8,10-12H2,1-3H3/t13-,15-,16-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6913 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -4.96451	SlogP: 4.8809	Reactive groups: 1

Topological Properties
Globularity: 0.0665843	Sterimol/B1: 3.67709	Sterimol/B2: 3.88916	Sterimol/B3: 4.29157
Sterimol/B4: 5.18036	Sterimol/L: 18.0125

Surface and Volume Properties
Accessible surface: 577.94	Positive charged surface: 442.297	Negative charged surface: 135.643	Volume: 316.5
Hydrophobic surface: 478.988	Hydrophilic surface: 98.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.