MMsINC Database Search


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MMsINC code: MMs03293710

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

o1cccc1\C=C\C(=O)c1ccc(OCC(O)=O)cc1O

InChI:

InChI=1/C15H12O6/c16-13(6-4-10-2-1-7-20-10)12-5-3-11(8-14(12)17)21-9-15(18)19/h1-8,17H,9H2,(H,18,19)/b6-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2724 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -3.39935	SlogP: 2.3447	Reactive groups: 1

Topological Properties
Globularity: 0.00366409	Sterimol/B1: 2.36971	Sterimol/B2: 2.3795	Sterimol/B3: 3.42768
Sterimol/B4: 6.74656	Sterimol/L: 17.8577

Surface and Volume Properties
Accessible surface: 527.464	Positive charged surface: 275.469	Negative charged surface: 251.995	Volume: 256
Hydrophobic surface: 337.226	Hydrophilic surface: 190.238

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

MMs03293711
PUBCHEM-ZINC05513969