MMsINC Database Search


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MMsINC code: MMs03187703

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)=64.6486 kcal/mol

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

Topological Properties
Globularity: 0.050566	Sterimol/B1: 2.11026	Sterimol/B2: 2.78069	Sterimol/B3: 3.45071
Sterimol/B4: 5.83316	Sterimol/L: 13.8924

Surface and Volume Properties
Accessible surface: 430.675	Positive charged surface: 262.045	Negative charged surface: 168.629	Volume: 213.25
Hydrophobic surface: 254.495	Hydrophilic surface: 176.18

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

MMs03187704
PUBCHEM-ZINC04982131