MMsINC Database Search


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MMsINC code: MMs02325162

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C(CC)C)C(=O)C(O)c1ccccc1

InChI:

InChI=1/C12H16O3/c1-3-9(2)15-12(14)11(13)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3/t9-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0622 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.42026	SlogP: 2.1572	Reactive groups: 0

Topological Properties
Globularity: 0.167069	Sterimol/B1: 2.5496	Sterimol/B2: 2.60413	Sterimol/B3: 4.53184
Sterimol/B4: 7.0313	Sterimol/L: 11.8688

Surface and Volume Properties
Accessible surface: 434.336	Positive charged surface: 268.688	Negative charged surface: 165.648	Volume: 215.125
Hydrophobic surface: 323.363	Hydrophilic surface: 110.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.