MMsINC Database Search


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MMsINC code: MMs00257548

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(CCC)c1cc2c(NC=C(C(O)=O)C2=O)cc1

InChI:

InChI=1/C13H13NO4/c1-2-5-18-8-3-4-11-9(6-8)12(15)10(7-14-11)13(16)17/h3-4,6-7H,2,5H2,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2167 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.49245	SlogP: 2.0521	Reactive groups: 1

Topological Properties
Globularity: 0.0100218	Sterimol/B1: 2.37483	Sterimol/B2: 2.37603	Sterimol/B3: 3.79014
Sterimol/B4: 4.56685	Sterimol/L: 16.2187

Surface and Volume Properties
Accessible surface: 467.129	Positive charged surface: 293.552	Negative charged surface: 173.577	Volume: 226.875
Hydrophobic surface: 287.483	Hydrophilic surface: 179.646

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00257549
ASINEX-ZINC01791505