MMsINC Database Search


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MMsINC code: MMs00126050

Type: Neutral
Formula: C₁₁H₁₁NO₄

SMILES:

O1c2c(N(CCCC(O)=O)C1=O)cccc2

InChI:

InChI=1/C11H11NO4/c13-10(14)6-3-7-12-8-4-1-2-5-9(8)16-11(12)15/h1-2,4-5H,3,6-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3337 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -2.1359	SlogP: 1.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0751115	Sterimol/B1: 2.53112	Sterimol/B2: 2.95626	Sterimol/B3: 3.78171
Sterimol/B4: 6.75676	Sterimol/L: 13.5855

Surface and Volume Properties
Accessible surface: 421.948	Positive charged surface: 245.958	Negative charged surface: 175.989	Volume: 199.75
Hydrophobic surface: 256.631	Hydrophilic surface: 165.317

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00126051
ASINEX-ZINC00374838