MMsINC Database Search


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MMsINC code: MMs02231043

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(Cc1ccccc1)C1CC(O)C(O)C1

InChI:

InChI=1/C12H16O3/c13-11-6-10(7-12(11)14)15-8-9-4-2-1-3-5-9/h1-5,10-14H,6-8H2/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4825 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.64838	SlogP: 1.3538	Reactive groups: 0

Topological Properties
Globularity: 0.0604084	Sterimol/B1: 2.63961	Sterimol/B2: 3.68541	Sterimol/B3: 3.78703
Sterimol/B4: 3.86888	Sterimol/L: 13.5155

Surface and Volume Properties
Accessible surface: 446.737	Positive charged surface: 299.3	Negative charged surface: 147.437	Volume: 210.875
Hydrophobic surface: 338.271	Hydrophilic surface: 108.466

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.