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MMsINC code: MMs02221724

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

Oc1ccc(cc1)C(C(N)C(O)=O)CC(O)=O

InChI:

InChI=1/C11H13NO5/c12-10(11(16)17)8(5-9(14)15)6-1-3-7(13)4-2-6/h1-4,8,10,13H,5,12H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7619 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -0.49748	SlogP: 0.3624	Reactive groups: 0

Topological Properties
Globularity: 0.244366	Sterimol/B1: 2.41474	Sterimol/B2: 3.75263	Sterimol/B3: 5.24999
Sterimol/B4: 5.28372	Sterimol/L: 12.6971

Surface and Volume Properties
Accessible surface: 425.248	Positive charged surface: 264.513	Negative charged surface: 160.735	Volume: 209.875
Hydrophobic surface: 164.418	Hydrophilic surface: 260.83

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02221725
NCID-ZINC01558802