MMsINC Database Search


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MMsINC code: MMs03273304

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6643 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.58154	SlogP: 2.6531	Reactive groups: 0

Topological Properties
Globularity: 0.0977146	Sterimol/B1: 2.3248	Sterimol/B2: 3.32571	Sterimol/B3: 3.79692
Sterimol/B4: 5.70092	Sterimol/L: 14.9873

Surface and Volume Properties
Accessible surface: 483.721	Positive charged surface: 317.925	Negative charged surface: 165.796	Volume: 235.125
Hydrophobic surface: 400.218	Hydrophilic surface: 83.503

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.