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MMsINC code: MMs03363804

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O(C)c1c(cccc1C(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C11H13NO5/c1-17-9-6(5-8(12)11(15)16)3-2-4-7(9)10(13)14/h2-4,8H,5,12H2,1H3,(H,13,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2882 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -1.12689	SlogP: 0.34777	Reactive groups: 0

Topological Properties
Globularity: 0.127092	Sterimol/B1: 2.2634	Sterimol/B2: 2.51791	Sterimol/B3: 4.84183
Sterimol/B4: 7.33876	Sterimol/L: 13.2407

Surface and Volume Properties
Accessible surface: 431.683	Positive charged surface: 285.014	Negative charged surface: 146.669	Volume: 214
Hydrophobic surface: 211.838	Hydrophilic surface: 219.845

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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

MMs03363805
PUBCHEM-ZINC05732307