MMsINC Database Search


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MMsINC code: MMs02476481

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C)c1ccc(cc1)C(O)(C)C1CC1

InChI:

InChI=1/C12H16O2/c1-12(13,9-3-4-9)10-5-7-11(14-2)8-6-10/h5-9,13H,3-4H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7767 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.1622	SlogP: 2.6242	Reactive groups: 0

Topological Properties
Globularity: 0.134688	Sterimol/B1: 2.40066	Sterimol/B2: 2.70907	Sterimol/B3: 4.71259
Sterimol/B4: 5.38605	Sterimol/L: 13.3268

Surface and Volume Properties
Accessible surface: 408.094	Positive charged surface: 278.495	Negative charged surface: 129.599	Volume: 205.375
Hydrophobic surface: 320.301	Hydrophilic surface: 87.793

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.