MMsINC Database Search


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MMsINC code: MMs03127674

Type: Neutral
Formula: C₁₂H₂₂O

SMILES:

OC1(CC)C(C2CC1(CC2)C)(C)C

InChI:

InChI=1/C12H22O/c1-5-12(13)10(2,3)9-6-7-11(12,4)8-9/h9,13H,5-8H2,1-4H3/t9-,11+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.928 kcal/mol

Physical Properties
Molecular Weight: 182.307 g/mol	logS: -2.09316	SlogP: 2.9737	Reactive groups: 0

Topological Properties
Globularity: 0.423779	Sterimol/B1: 3.17421	Sterimol/B2: 3.31938	Sterimol/B3: 4.07419
Sterimol/B4: 5.44558	Sterimol/L: 9.44494

Surface and Volume Properties
Accessible surface: 369.682	Positive charged surface: 266.395	Negative charged surface: 103.287	Volume: 202.625
Hydrophobic surface: 283.236	Hydrophilic surface: 86.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.