MMsINC Database Search


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MMsINC code: MMs00605941

Type: Neutral
Formula: C₁₂H₂₀O₃

SMILES:

OC1CC2(CCC1(C)C2(C)C)C(OC)=O

InChI:

InChI=1/C12H20O3/c1-10(2)11(3)5-6-12(10,7-8(11)13)9(14)15-4/h8,13H,5-7H2,1-4H3/t8-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9518 kcal/mol

Physical Properties
Molecular Weight: 212.289 g/mol	logS: -1.84051	SlogP: 1.7367	Reactive groups: 0

Topological Properties
Globularity: 0.294181	Sterimol/B1: 2.12365	Sterimol/B2: 2.90439	Sterimol/B3: 5.45769
Sterimol/B4: 5.86829	Sterimol/L: 11.9448

Surface and Volume Properties
Accessible surface: 404.208	Positive charged surface: 305.789	Negative charged surface: 98.4183	Volume: 216.625
Hydrophobic surface: 293.596	Hydrophilic surface: 110.612

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.