MMsINC Database Search


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MMsINC code: MMs03458721

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)=117.805 kcal/mol

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

Topological Properties
Globularity: 0.553064	Sterimol/B1: 2.31525	Sterimol/B2: 3.22608	Sterimol/B3: 4.15523
Sterimol/B4: 5.88238	Sterimol/L: 9.09622

Surface and Volume Properties
Accessible surface: 368.621	Positive charged surface: 263.36	Negative charged surface: 105.261	Volume: 204.375
Hydrophobic surface: 279.859	Hydrophilic surface: 88.762

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.