MMsINC Database Search


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MMsINC code: MMs03421930

Type: Neutral
Formula: C₁₂H₂₂O

SMILES:

O(CC)C1C(C2CC1(CC2)C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6605 kcal/mol

Physical Properties
Molecular Weight: 182.307 g/mol	logS: -2.23657	SlogP: 3.2377	Reactive groups: 0

Topological Properties
Globularity: 0.271426	Sterimol/B1: 3.43156	Sterimol/B2: 3.56421	Sterimol/B3: 4.44339
Sterimol/B4: 4.88469	Sterimol/L: 11.3633

Surface and Volume Properties
Accessible surface: 394.138	Positive charged surface: 294.781	Negative charged surface: 99.3573	Volume: 210.625
Hydrophobic surface: 323.076	Hydrophilic surface: 71.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.