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MMsINC code: MMs02902291

Type: Neutral
Formula: C₉H₉NO₅

SMILES:

Oc1ccc(cc1C(O)=O)C(N)C(O)=O

InChI:

InChI=1/C9H9NO5/c10-7(9(14)15)4-1-2-6(11)5(3-4)8(12)13/h1-3,7,11H,10H2,(H,12,13)(H,14,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3865 kcal/mol

Physical Properties
Molecular Weight: 211.173 g/mol	logS: -0.65309	SlogP: 0.2703	Reactive groups: 0

Topological Properties
Globularity: 0.139093	Sterimol/B1: 3.02803	Sterimol/B2: 3.2678	Sterimol/B3: 3.68907
Sterimol/B4: 5.61709	Sterimol/L: 11.0805

Surface and Volume Properties
Accessible surface: 385.326	Positive charged surface: 230.045	Negative charged surface: 155.281	Volume: 177.125
Hydrophobic surface: 110.114	Hydrophilic surface: 275.212

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs02902292
PUBCHEM-ZINC02568217