MMsINC Database Search


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MMsINC code: MMs01221825

Type: Neutral
Formula: C₁₂H₂₄O₂

SMILES:

OC1CC(C(C)C)C(O)CC1C(C)C

InChI:

InChI=1/C12H24O2/c1-7(2)9-5-12(14)10(8(3)4)6-11(9)13/h7-14H,5-6H2,1-4H3/t9-,10+,11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3687 kcal/mol

Physical Properties
Molecular Weight: 200.322 g/mol	logS: -2.6058	SlogP: 2.0464	Reactive groups: 0

Topological Properties
Globularity: 0.146284	Sterimol/B1: 1.969	Sterimol/B2: 4.17379	Sterimol/B3: 4.19064
Sterimol/B4: 4.72351	Sterimol/L: 12.4405

Surface and Volume Properties
Accessible surface: 420.2	Positive charged surface: 317.126	Negative charged surface: 103.073	Volume: 222.5
Hydrophobic surface: 270.508	Hydrophilic surface: 149.692

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.