MMsINC Database Search


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MMsINC code: MMs00093657

Type: Neutral
Formula: C₁₁H₉NO₄

SMILES:

O=C1N(C(=O)CC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C11H9NO4/c13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h1-4H,5-6H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5842 kcal/mol

Physical Properties
Molecular Weight: 219.196 g/mol	logS: -1.75037	SlogP: 1.0382	Reactive groups: 0

Topological Properties
Globularity: 0.0626875	Sterimol/B1: 2.39544	Sterimol/B2: 3.07466	Sterimol/B3: 3.8719
Sterimol/B4: 4.74389	Sterimol/L: 12.8345

Surface and Volume Properties
Accessible surface: 404.03	Positive charged surface: 218.98	Negative charged surface: 185.05	Volume: 192.625
Hydrophobic surface: 229.872	Hydrophilic surface: 174.158

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

MMs00093658
ASINEX-ZINC00216942