MMsINC Database Search


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MMsINC code: MMs02265725

Type: Neutral
Formula: C₁₂H₁₀O₆

SMILES:

O1c2cc(C(O)=O)c(cc2OC1)\C=C\C(OC)=O

InChI:

InChI=1/C12H10O6/c1-16-11(13)3-2-7-4-9-10(18-6-17-9)5-8(7)12(14)15/h2-5H,6H2,1H3,(H,14,15)/b3-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4805 kcal/mol

Physical Properties
Molecular Weight: 250.206 g/mol	logS: -2.19693	SlogP: 1.2997	Reactive groups: 0

Topological Properties
Globularity: 0.0137795	Sterimol/B1: 2.52651	Sterimol/B2: 2.58946	Sterimol/B3: 3.31861
Sterimol/B4: 6.83473	Sterimol/L: 14.2012

Surface and Volume Properties
Accessible surface: 455.601	Positive charged surface: 297.423	Negative charged surface: 158.178	Volume: 213.125
Hydrophobic surface: 264.611	Hydrophilic surface: 190.99

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

MMs02265726
NCID-ZINC01616173