MMsINC Database Search


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MMsINC code: MMs02178704

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(C(=O)C(O)(C(OC)=O)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C13H16O5/c1-8-5-9(2)7-10(6-8)13(16,11(14)17-3)12(15)18-4/h5-7,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4749 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.92008	SlogP: 1.14854	Reactive groups: 0

Topological Properties
Globularity: 0.275645	Sterimol/B1: 2.5142	Sterimol/B2: 3.43883	Sterimol/B3: 5.15212
Sterimol/B4: 6.83458	Sterimol/L: 12.1292

Surface and Volume Properties
Accessible surface: 485.641	Positive charged surface: 338.802	Negative charged surface: 146.838	Volume: 240.875
Hydrophobic surface: 398.007	Hydrophilic surface: 87.634

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.