MMsINC Database Search


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MMsINC code: MMs01735888

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(Cc1ccccc1)(C)C)C(=O)C

InChI:

InChI=1/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.539 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.48986	SlogP: 2.57077	Reactive groups: 0

Topological Properties
Globularity: 0.195586	Sterimol/B1: 2.11809	Sterimol/B2: 2.98823	Sterimol/B3: 3.99884
Sterimol/B4: 6.66726	Sterimol/L: 11.1178

Surface and Volume Properties
Accessible surface: 409.226	Positive charged surface: 255.609	Negative charged surface: 153.616	Volume: 206.125
Hydrophobic surface: 353.398	Hydrophilic surface: 55.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.