MMsINC Database Search


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MMsINC code: MMs02625495

Type: Neutral
Formula: C₁₃H₁₆O₃

SMILES:

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

InChI:

InChI=1/C13H16O3/c1-13(2,3)12(15)16-9-11(14)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.912 kcal/mol

Physical Properties
Molecular Weight: 220.268 g/mol	logS: -2.71063	SlogP: 2.4586	Reactive groups: 0

Topological Properties
Globularity: 0.0481895	Sterimol/B1: 2.71234	Sterimol/B2: 3.62412	Sterimol/B3: 3.62419
Sterimol/B4: 5.01721	Sterimol/L: 14.9735

Surface and Volume Properties
Accessible surface: 466.98	Positive charged surface: 279.21	Negative charged surface: 187.77	Volume: 226.5
Hydrophobic surface: 352.238	Hydrophilic surface: 114.742

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

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.