MMsINC Database Search


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MMsINC code: MMs02380616

Type: Neutral
Formula: C₁₂H₂₂O₂

SMILES:

OC1(CCC(C(CCCO)=C)C1C)C

InChI:

InChI=1/C12H22O2/c1-9(5-4-8-13)11-6-7-12(3,14)10(11)2/h10-11,13-14H,1,4-8H2,2-3H3/t10-,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4399 kcal/mol

Physical Properties
Molecular Weight: 198.306 g/mol	logS: -1.44148	SlogP: 2.1122	Reactive groups: 0

Topological Properties
Globularity: 0.151558	Sterimol/B1: 2.346	Sterimol/B2: 3.32471	Sterimol/B3: 4.50793
Sterimol/B4: 5.56269	Sterimol/L: 12.1521

Surface and Volume Properties
Accessible surface: 428.514	Positive charged surface: 309.96	Negative charged surface: 118.554	Volume: 218.875
Hydrophobic surface: 274.327	Hydrophilic surface: 154.187

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.