MMsINC Database Search


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MMsINC code: MMs01874966

Type: Neutral
Formula: C₁₅H₂₆O₂

SMILES:

O1CC2(CCC1(CC2C)CCC=C(C)C)CO

InChI:

InChI=1/C15H26O2/c1-12(2)5-4-6-15-8-7-14(10-16,11-17-15)13(3)9-15/h5,13,16H,4,6-11H2,1-3H3/t13-,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2742 kcal/mol

Physical Properties
Molecular Weight: 238.371 g/mol	logS: -2.96913	SlogP: 3.3005	Reactive groups: 0

Topological Properties
Globularity: 0.11705	Sterimol/B1: 2.32531	Sterimol/B2: 2.57465	Sterimol/B3: 5.13883
Sterimol/B4: 5.74998	Sterimol/L: 14.2379

Surface and Volume Properties
Accessible surface: 484.386	Positive charged surface: 371.982	Negative charged surface: 112.404	Volume: 262.75
Hydrophobic surface: 402.371	Hydrophilic surface: 82.015

Pharmacophoric Properties
Hydrogen bond donors: 1	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.