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MMsINC code: MMs03434150

Type: Neutral
Formula: C₁₂H₁₁NO₅

SMILES:

O=C1N(CCCO)C(=O)c2c1cc(cc2)C(O)=O

InChI:

InChI=1/C12H11NO5/c14-5-1-4-13-10(15)8-3-2-7(12(17)18)6-9(8)11(13)16/h2-3,6,14H,1,4-5H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2943 kcal/mol

Physical Properties
Molecular Weight: 249.222 g/mol	logS: -1.90336	SlogP: 0.3632	Reactive groups: 0

Topological Properties
Globularity: 0.0365741	Sterimol/B1: 3.05882	Sterimol/B2: 3.15999	Sterimol/B3: 3.16946
Sterimol/B4: 4.98422	Sterimol/L: 15.7631

Surface and Volume Properties
Accessible surface: 451.834	Positive charged surface: 275.99	Negative charged surface: 175.845	Volume: 217
Hydrophobic surface: 226.891	Hydrophilic surface: 224.943

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs03434151
PUBCHEM-ZINC05897198