MMsINC Database Search


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MMsINC code: MMs02905451

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C)c1cc(C)c(cc1C(C)C)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0755 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -3.1062	SlogP: 2.93952	Reactive groups: 1

Topological Properties
Globularity: 0.128426	Sterimol/B1: 3.6193	Sterimol/B2: 3.62929	Sterimol/B3: 5.09862
Sterimol/B4: 6.23235	Sterimol/L: 10.8852

Surface and Volume Properties
Accessible surface: 416.99	Positive charged surface: 298.483	Negative charged surface: 118.508	Volume: 206.375
Hydrophobic surface: 314.937	Hydrophilic surface: 102.053

Pharmacophoric Properties
Hydrogen bond donors: 0	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.