MMsINC Database Search


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MMsINC code: MMs03148646

Type: Neutral
Formula: C₁₂H₂₂O

SMILES:

OC(CC)C1C2CC(CC2)C1(C)C

InChI:

InChI=1/C12H22O/c1-4-10(13)11-8-5-6-9(7-8)12(11,2)3/h8-11,13H,4-7H2,1-3H3/t8-,9+,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5153 kcal/mol

Physical Properties
Molecular Weight: 182.307 g/mol	logS: -3.53497	SlogP: 2.8296	Reactive groups: 0

Topological Properties
Globularity: 0.259971	Sterimol/B1: 3.43005	Sterimol/B2: 3.44553	Sterimol/B3: 4.01017
Sterimol/B4: 4.42625	Sterimol/L: 11.0203

Surface and Volume Properties
Accessible surface: 385.97	Positive charged surface: 283.34	Negative charged surface: 102.629	Volume: 206.375
Hydrophobic surface: 303.76	Hydrophilic surface: 82.21

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