MMsINC Database Search


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MMsINC code: MMs02326108

Type: Neutral
Formula: C₉H₁₀O₅

SMILES:

o1cccc1CC(C(O)=O)(C(O)=O)C

InChI:

InChI=1/C9H10O5/c1-9(7(10)11,8(12)13)5-6-3-2-4-14-6/h2-4H,5H2,1H3,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.34446 kcal/mol

Physical Properties
Molecular Weight: 198.174 g/mol	logS: -1.12141	SlogP: 0.99757	Reactive groups: 0

Topological Properties
Globularity: 0.185665	Sterimol/B1: 2.4606	Sterimol/B2: 2.54267	Sterimol/B3: 4.4511
Sterimol/B4: 5.71499	Sterimol/L: 11.4049

Surface and Volume Properties
Accessible surface: 369.429	Positive charged surface: 199.669	Negative charged surface: 169.76	Volume: 172
Hydrophobic surface: 193.591	Hydrophilic surface: 175.838

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02326109
NCID-ZINC01695060