MMsINC Database Search


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MMsINC code: MMs02844759

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(CC)c1ccc(cc1)C(C)C

InChI:

InChI=1/C12H18O/c1-4-12(13)11-7-5-10(6-8-11)9(2)3/h5-9,12-13H,4H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0069 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.18924	SlogP: 3.3489	Reactive groups: 0

Topological Properties
Globularity: 0.099717	Sterimol/B1: 3.22821	Sterimol/B2: 3.42462	Sterimol/B3: 3.91715
Sterimol/B4: 3.95821	Sterimol/L: 13.1706

Surface and Volume Properties
Accessible surface: 416.677	Positive charged surface: 279.29	Negative charged surface: 137.386	Volume: 202.125
Hydrophobic surface: 316.183	Hydrophilic surface: 100.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.