MMsINC Database Search


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MMsINC code: MMs02815982

Type: Neutral
Formula: C₈H₁₁NO₄

SMILES:

OCc1c([O-])c([nH+]cc1CO)CO

InChI:

InChI=1/C8H11NO4/c10-2-5-1-9-7(4-12)8(13)6(5)3-11/h1,10-13H,2-4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9053 kcal/mol

Physical Properties
Molecular Weight: 185.179 g/mol	logS: 0.53317	SlogP: -0.0794	Reactive groups: 0

Topological Properties
Globularity: 0.0469825	Sterimol/B1: 2.54145	Sterimol/B2: 2.67287	Sterimol/B3: 2.75918
Sterimol/B4: 6.07715	Sterimol/L: 10.8872

Surface and Volume Properties
Accessible surface: 368.823	Positive charged surface: 276.897	Negative charged surface: 91.9263	Volume: 165.125
Hydrophobic surface: 126.734	Hydrophilic surface: 242.089

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
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: no related molecules available.