MMsINC Database Search


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MMsINC code: MMs02813081

Type: Neutral
Formula: C₉H₈O₅

SMILES:

Oc1cc(ccc1O)CC(=O)C(O)=O

InChI:

InChI=1/C9H8O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,10-11H,4H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6425 kcal/mol

Physical Properties
Molecular Weight: 196.158 g/mol	logS: -1.0232	SlogP: 0.29397	Reactive groups: 0

Topological Properties
Globularity: 0.0719946	Sterimol/B1: 2.56957	Sterimol/B2: 2.71718	Sterimol/B3: 3.46523
Sterimol/B4: 5.18792	Sterimol/L: 12.7528

Surface and Volume Properties
Accessible surface: 381.083	Positive charged surface: 221.336	Negative charged surface: 159.747	Volume: 167.375
Hydrophobic surface: 147.31	Hydrophilic surface: 233.773

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

MMs02813082
PUBCHEM-ZINC01529835