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MMsINC code: MMs03221384

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)/C(=C\c1cccnc1)/C(=C/C(O)=O)/C

InChI:

InChI=1/C12H11NO4/c1-8(5-11(14)15)10(12(16)17)6-9-3-2-4-13-7-9/h2-7H,1H3,(H,14,15)(H,16,17)/b8-5-,10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4838 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -1.44361	SlogP: 1.5805	Reactive groups: 0

Topological Properties
Globularity: 0.359709	Sterimol/B1: 2.10532	Sterimol/B2: 4.10812	Sterimol/B3: 4.55154
Sterimol/B4: 5.97295	Sterimol/L: 12.0935

Surface and Volume Properties
Accessible surface: 418.034	Positive charged surface: 267.992	Negative charged surface: 150.042	Volume: 211.375
Hydrophobic surface: 240.067	Hydrophilic surface: 177.967

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03221385
PUBCHEM-ZINC05183442