MMsINC Database Search


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MMsINC code: MMs02219154

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

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

InChI:

InChI=1/C13H18O3/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11,14H,9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2515 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.42762	SlogP: 2.5473	Reactive groups: 1

Topological Properties
Globularity: 0.0714486	Sterimol/B1: 2.36682	Sterimol/B2: 2.73018	Sterimol/B3: 4.10151
Sterimol/B4: 4.98822	Sterimol/L: 14.7817

Surface and Volume Properties
Accessible surface: 466.582	Positive charged surface: 289.351	Negative charged surface: 177.231	Volume: 229.25
Hydrophobic surface: 356.898	Hydrophilic surface: 109.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.