MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03187718

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)=71.4412 kcal/mol

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

Topological Properties
Globularity: 0.0480423	Sterimol/B1: 2.14857	Sterimol/B2: 2.73268	Sterimol/B3: 3.42481
Sterimol/B4: 5.72778	Sterimol/L: 14.4268

Surface and Volume Properties
Accessible surface: 428.893	Positive charged surface: 261.435	Negative charged surface: 167.458	Volume: 212
Hydrophobic surface: 251.992	Hydrophilic surface: 176.901

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

search links for this molecule:

Ions/Tautomers related molecules

MMs03187719
PUBCHEM-ZINC04982232