MMsINC Database Search


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MMsINC code: MMs03422796

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(CC)c1ccc(cc1)C(CO)(C)C

InChI:

InChI=1/C12H18O2/c1-4-14-11-7-5-10(6-8-11)12(2,3)9-13/h5-8,13H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9002 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -1.9985	SlogP: 2.3552	Reactive groups: 0

Topological Properties
Globularity: 0.0682983	Sterimol/B1: 3.62344	Sterimol/B2: 3.6248	Sterimol/B3: 3.65918
Sterimol/B4: 4.27373	Sterimol/L: 13.5002

Surface and Volume Properties
Accessible surface: 426.343	Positive charged surface: 299.996	Negative charged surface: 126.347	Volume: 208.875
Hydrophobic surface: 319.626	Hydrophilic surface: 106.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.