MMsINC Database Search


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MMsINC code: MMs01742112

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

o1c(ccc1C(OCC)=O)CC(=O)c1ccc(O)cc1O

InChI:

InChI=1/C15H14O6/c1-2-20-15(19)14-6-4-10(21-14)8-13(18)11-5-3-9(16)7-12(11)17/h3-7,16-17H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4817 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -3.40869	SlogP: 2.29287	Reactive groups: 0

Topological Properties
Globularity: 0.0676714	Sterimol/B1: 2.14618	Sterimol/B2: 3.25713	Sterimol/B3: 4.70426
Sterimol/B4: 7.24608	Sterimol/L: 17.2026

Surface and Volume Properties
Accessible surface: 542.259	Positive charged surface: 338.543	Negative charged surface: 203.716	Volume: 261
Hydrophobic surface: 345.597	Hydrophilic surface: 196.662

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.