MMsINC Database Search


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MMsINC code: MMs02321754

Type: Neutral
Formula: C₁₃H₁₆O₄

SMILES:

O1C(C)C(OC1c1ccccc1C(OC)=O)C

InChI:

InChI=1/C13H16O4/c1-8-9(2)17-13(16-8)11-7-5-4-6-10(11)12(14)15-3/h4-9,13H,1-3H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5172 kcal/mol

Physical Properties
Molecular Weight: 236.267 g/mol	logS: -2.70944	SlogP: 2.3911	Reactive groups: 0

Topological Properties
Globularity: 0.15844	Sterimol/B1: 2.31655	Sterimol/B2: 4.82748	Sterimol/B3: 5.91453
Sterimol/B4: 5.98903	Sterimol/L: 11.5141

Surface and Volume Properties
Accessible surface: 462.8	Positive charged surface: 324.348	Negative charged surface: 138.452	Volume: 231.625
Hydrophobic surface: 379.849	Hydrophilic surface: 82.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.