MMsINC Database Search


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MMsINC code: MMs00612245

Type: Neutral
Formula: C₁₅H₁₄O₇

SMILES:

o1c(ccc1C(OCC)=O)CC(=O)c1ccc(O)c(O)c1O

InChI:

InChI=1/C15H14O7/c1-2-21-15(20)12-6-3-8(22-12)7-11(17)9-4-5-10(16)14(19)13(9)18/h3-6,16,18-19H,2,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2731 kcal/mol

Physical Properties
Molecular Weight: 306.27 g/mol	logS: -3.04674	SlogP: 1.99847	Reactive groups: 0

Topological Properties
Globularity: 0.0729493	Sterimol/B1: 2.17621	Sterimol/B2: 3.38508	Sterimol/B3: 4.58155
Sterimol/B4: 7.24256	Sterimol/L: 17.1785

Surface and Volume Properties
Accessible surface: 549.612	Positive charged surface: 349.687	Negative charged surface: 199.925	Volume: 269.375
Hydrophobic surface: 314.267	Hydrophilic surface: 235.345

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.