MMsINC Database Search


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MMsINC code: MMs03221386

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

OC(=O)/C(=C\c1ccncc1)/C(=C/C(O)=O)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.305 kcal/mol

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

Topological Properties
Globularity: 0.353333	Sterimol/B1: 2.26876	Sterimol/B2: 3.29977	Sterimol/B3: 5.06916
Sterimol/B4: 5.81344	Sterimol/L: 11.8103

Surface and Volume Properties
Accessible surface: 414.01	Positive charged surface: 266.35	Negative charged surface: 147.66	Volume: 210.5
Hydrophobic surface: 236.609	Hydrophilic surface: 177.401

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

MMs03221387
PUBCHEM-ZINC05183460