MMsINC Database Search


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MMsINC code: MMs02391957

Type: Neutral
Formula: C₁₂H₂₄O₂

SMILES:

OC1CCCCC1C(O)C(CC)CC

InChI:

InChI=1/C12H24O2/c1-3-9(4-2)12(14)10-7-5-6-8-11(10)13/h9-14H,3-8H2,1-2H3/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.032 kcal/mol

Physical Properties
Molecular Weight: 200.322 g/mol	logS: -2.29235	SlogP: 2.3346	Reactive groups: 0

Topological Properties
Globularity: 0.19419	Sterimol/B1: 2.44752	Sterimol/B2: 3.58493	Sterimol/B3: 3.97046
Sterimol/B4: 5.39641	Sterimol/L: 12.4004

Surface and Volume Properties
Accessible surface: 420.15	Positive charged surface: 315.303	Negative charged surface: 104.847	Volume: 224
Hydrophobic surface: 317.988	Hydrophilic surface: 102.162

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.