MMsINC Database Search


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MMsINC code: MMs03219874

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C)c1ccc(cc1)\C=C\C(O)(C)C

InChI:

InChI=1/C12H16O2/c1-12(2,13)9-8-10-4-6-11(14-3)7-5-10/h4-9,13H,1-3H3/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4897 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.36652	SlogP: 2.4793	Reactive groups: 0

Topological Properties
Globularity: 0.0564137	Sterimol/B1: 2.37468	Sterimol/B2: 2.54458	Sterimol/B3: 4.87455
Sterimol/B4: 5.04339	Sterimol/L: 14.0945

Surface and Volume Properties
Accessible surface: 436.38	Positive charged surface: 294.442	Negative charged surface: 141.938	Volume: 208.75
Hydrophobic surface: 348.672	Hydrophilic surface: 87.708

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.