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MMsINC code: MMs00694777

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O(C(=O)C(=O)Nc1ccccc1C(O)=O)CC

InChI:

InChI=1/C11H11NO5/c1-2-17-11(16)9(13)12-8-6-4-3-5-7(8)10(14)15/h3-6H,2H2,1H3,(H,12,13)(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6891 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -2.29175	SlogP: 0.8864	Reactive groups: 0

Topological Properties
Globularity: 0.0199357	Sterimol/B1: 2.5447	Sterimol/B2: 3.04411	Sterimol/B3: 4.32454
Sterimol/B4: 5.49575	Sterimol/L: 14.5782

Surface and Volume Properties
Accessible surface: 449.594	Positive charged surface: 274.458	Negative charged surface: 175.135	Volume: 209
Hydrophobic surface: 255.444	Hydrophilic surface: 194.15

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

MMs00694778
CHEMBRIDGE-ZINC01610721