MMsINC Database Search


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MMsINC code: MMs03913743

Type: Neutral
Formula: C₁₂H₂₂O₃

SMILES:

OC1CC(CCC1C(OC)=O)C(C)(C)C

InChI:

InChI=1/C12H22O3/c1-12(2,3)8-5-6-9(10(13)7-8)11(14)15-4/h8-10,13H,5-7H2,1-4H3/t8-,9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6951 kcal/mol

Physical Properties
Molecular Weight: 214.305 g/mol	logS: -2.8829	SlogP: 1.9827	Reactive groups: 0

Topological Properties
Globularity: 0.100685	Sterimol/B1: 1.969	Sterimol/B2: 3.6215	Sterimol/B3: 4.43522
Sterimol/B4: 4.67211	Sterimol/L: 13.3358

Surface and Volume Properties
Accessible surface: 431.405	Positive charged surface: 325.865	Negative charged surface: 105.54	Volume: 225.25
Hydrophobic surface: 313.132	Hydrophilic surface: 118.273

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.