MMsINC Database Search


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MMsINC code: MMs01383886

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

Oc1ccccc1C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C13H16O4/c1-13(2,3)11(15)8-17-12(16)9-6-4-5-7-10(9)14/h4-7,14H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0742 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.34868	SlogP: 2.1642	Reactive groups: 1

Topological Properties
Globularity: 0.0482624	Sterimol/B1: 2.90656	Sterimol/B2: 3.52994	Sterimol/B3: 3.71153
Sterimol/B4: 5.52183	Sterimol/L: 14.7078

Surface and Volume Properties
Accessible surface: 469.143	Positive charged surface: 288.872	Negative charged surface: 180.271	Volume: 231.625
Hydrophobic surface: 313.56	Hydrophilic surface: 155.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.