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MMsINC code: MMs01962007

Type: Neutral
Formula: C₁₂H₁₁NO₄

SMILES:

O=C1c2c(N(CCCC(O)=O)C1=O)cccc2

InChI:

InChI=1/C12H11NO4/c14-10(15)6-3-7-13-9-5-2-1-4-8(9)11(16)12(13)17/h1-2,4-5H,3,6-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2952 kcal/mol

Physical Properties
Molecular Weight: 233.223 g/mol	logS: -2.01426	SlogP: 1.0807	Reactive groups: 0

Topological Properties
Globularity: 0.0765792	Sterimol/B1: 3.21343	Sterimol/B2: 3.28458	Sterimol/B3: 3.49106
Sterimol/B4: 6.30415	Sterimol/L: 13.441

Surface and Volume Properties
Accessible surface: 436.428	Positive charged surface: 242.344	Negative charged surface: 194.084	Volume: 209.125
Hydrophobic surface: 246.102	Hydrophilic surface: 190.326

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01962008
IBS-ZINC06661578