MMsINC Database Search


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MMsINC code: MMs03215369

Type: Neutral
Formula: C₉H₁₃NO₄

SMILES:

O(C(O)c1c([O-])c([nH+]cc1CO)C)C

InChI:

InChI=1/C9H13NO4/c1-5-8(12)7(9(13)14-2)6(4-11)3-10-5/h3,9,11-13H,4H2,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4246 kcal/mol

Physical Properties
Molecular Weight: 199.206 g/mol	logS: 0.12035	SlogP: 0.44442	Reactive groups: 0

Topological Properties
Globularity: 0.0584896	Sterimol/B1: 2.48361	Sterimol/B2: 2.56805	Sterimol/B3: 2.87052
Sterimol/B4: 7.82026	Sterimol/L: 10.9107

Surface and Volume Properties
Accessible surface: 388.621	Positive charged surface: 297.645	Negative charged surface: 90.9764	Volume: 184.375
Hydrophobic surface: 234.319	Hydrophilic surface: 154.302

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
Chiral centers: 1

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.