MMsINC Database Search


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MMsINC code: MMs00303883

Type: Neutral
Formula: C₁₁H₁₁NO₅

SMILES:

O1CCOc2c1cc(cc2)C(=O)NCC(O)=O

InChI:

InChI=1/C11H11NO5/c13-10(14)6-12-11(15)7-1-2-8-9(5-7)17-4-3-16-8/h1-2,5H,3-4,6H2,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3898 kcal/mol

Physical Properties
Molecular Weight: 237.211 g/mol	logS: -1.77645	SlogP: 0.2722	Reactive groups: 0

Topological Properties
Globularity: 0.0153167	Sterimol/B1: 2.83691	Sterimol/B2: 2.96256	Sterimol/B3: 3.11217
Sterimol/B4: 4.93797	Sterimol/L: 15.3449

Surface and Volume Properties
Accessible surface: 432.534	Positive charged surface: 285.512	Negative charged surface: 147.022	Volume: 207
Hydrophobic surface: 263.559	Hydrophilic surface: 168.975

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00303884
ASINEX-ZINC04104076