MMsINC Database Search


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MMsINC code: MMs02226308

Type: Neutral
Formula: C₉H₈O₅

SMILES:

Oc1c(O)cc(cc1O)\C=C\C(O)=O

InChI:

InChI=1/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4,10-11,14H,(H,12,13)/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9337 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -0.77425	SlogP: 0.9012	Reactive groups: 0

Topological Properties
Globularity: 0.00913947	Sterimol/B1: 2.097	Sterimol/B2: 2.40564	Sterimol/B3: 2.51596
Sterimol/B4: 5.74357	Sterimol/L: 12.6848

Surface and Volume Properties
Accessible surface: 382.449	Positive charged surface: 213.032	Negative charged surface: 169.417	Volume: 167.25
Hydrophobic surface: 134.593	Hydrophilic surface: 247.856

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02226309
NCID-ZINC01564653