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MMsINC code: MMs01972882

Type: Neutral
Formula: C₁₃H₁₁NO₄

SMILES:

Oc1cc2c(cc1C(=O)NCC(O)=O)cccc2

InChI:

InChI=1/C13H11NO4/c15-11-6-9-4-2-1-3-8(9)5-10(11)13(18)14-7-12(16)17/h1-6,15H,7H2,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9593 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -3.04278	SlogP: 1.3598	Reactive groups: 0

Topological Properties
Globularity: 0.00675986	Sterimol/B1: 2.26974	Sterimol/B2: 2.47916	Sterimol/B3: 2.48226
Sterimol/B4: 7.10571	Sterimol/L: 14.7701

Surface and Volume Properties
Accessible surface: 455.352	Positive charged surface: 252.569	Negative charged surface: 191.712	Volume: 219.5
Hydrophobic surface: 268.409	Hydrophilic surface: 186.943

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01972883
IFLAB-ZINC00072530