MMsINC Database Search


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MMsINC code: MMs02240188

Type: Neutral
Formula: C₈H₈O₅

SMILES:

O(C)c1ccc(C(O)=O)c(O)c1O

InChI:

InChI=1/C8H8O5/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3,9-10H,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1722 kcal/mol

Physical Properties
Molecular Weight: 184.147 g/mol	logS: -0.68076	SlogP: 0.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0233287	Sterimol/B1: 2.36634	Sterimol/B2: 2.38359	Sterimol/B3: 3.21994
Sterimol/B4: 4.99009	Sterimol/L: 11.596

Surface and Volume Properties
Accessible surface: 357.028	Positive charged surface: 247.975	Negative charged surface: 109.053	Volume: 156.25
Hydrophobic surface: 171.681	Hydrophilic surface: 185.347

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02240189
NCID-ZINC01583319