MMsINC Database Search


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MMsINC code: MMs01362894

Type: Neutral
Formula: C₁₇H₁₄O₇

SMILES:

Oc1ccccc1C(OCC(=O)COC(=O)c1ccccc1O)=O

InChI:

InChI=1/C17H14O7/c18-11(9-23-16(21)12-5-1-3-7-14(12)19)10-24-17(22)13-6-2-4-8-15(13)20/h1-8,19-20H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8338 kcal/mol

Physical Properties
Molecular Weight: 330.292 g/mol	logS: -3.55013	SlogP: 1.6807	Reactive groups: 1

Topological Properties
Globularity: 0.00438748	Sterimol/B1: 2.2171	Sterimol/B2: 2.53184	Sterimol/B3: 2.55525
Sterimol/B4: 6.06517	Sterimol/L: 19.3981

Surface and Volume Properties
Accessible surface: 589.265	Positive charged surface: 345.522	Negative charged surface: 243.743	Volume: 291.875
Hydrophobic surface: 402.939	Hydrophilic surface: 186.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.