MMsINC Database Search


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MMsINC code: MMs02178796

Type: Neutral
Formula: C₁₂H₂₂O₂

SMILES:

OC1C2(CCC(C2(C)C)C1CCO)C

InChI:

InChI=1/C12H22O2/c1-11(2)9-4-6-12(11,3)10(14)8(9)5-7-13/h8-10,13-14H,4-7H2,1-3H3/t8-,9-,10-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.509 kcal/mol

Physical Properties
Molecular Weight: 198.306 g/mol	logS: -2.06487	SlogP: 1.802	Reactive groups: 0

Topological Properties
Globularity: 0.373218	Sterimol/B1: 2.50689	Sterimol/B2: 2.90954	Sterimol/B3: 5.31983
Sterimol/B4: 5.37741	Sterimol/L: 11.1311

Surface and Volume Properties
Accessible surface: 389.94	Positive charged surface: 295.423	Negative charged surface: 94.5172	Volume: 211.625
Hydrophobic surface: 260.441	Hydrophilic surface: 129.499

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.