MMsINC Database Search


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MMsINC code: MMs03296730

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(CC(OC(=O)CCC)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7925 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.89499	SlogP: 2.7972	Reactive groups: 1

Topological Properties
Globularity: 0.0762421	Sterimol/B1: 2.30143	Sterimol/B2: 3.57431	Sterimol/B3: 3.7367
Sterimol/B4: 6.06548	Sterimol/L: 16.2763

Surface and Volume Properties
Accessible surface: 493.111	Positive charged surface: 329.803	Negative charged surface: 163.308	Volume: 232.625
Hydrophobic surface: 417.524	Hydrophilic surface: 75.587

Pharmacophoric Properties
Hydrogen bond donors: 0	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.