MMsINC Database Search


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MMsINC code: MMs02181913

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9147 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.11354	SlogP: 2.42827	Reactive groups: 0

Topological Properties
Globularity: 0.103734	Sterimol/B1: 2.35236	Sterimol/B2: 2.37385	Sterimol/B3: 4.24078
Sterimol/B4: 4.87538	Sterimol/L: 13.4846

Surface and Volume Properties
Accessible surface: 410.196	Positive charged surface: 276.166	Negative charged surface: 134.029	Volume: 204.375
Hydrophobic surface: 353.268	Hydrophilic surface: 56.928

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.