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MMsINC code: MMs01340627

Type: Neutral
Formula: C₁₁H₁₃NO₅

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NCC(O)=O

InChI:

InChI=1/C11H13NO5/c1-16-8-3-7(4-9(5-8)17-2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9749 kcal/mol

Physical Properties
Molecular Weight: 239.227 g/mol	logS: -1.62761	SlogP: 0.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0127278	Sterimol/B1: 2.37466	Sterimol/B2: 2.37617	Sterimol/B3: 2.53609
Sterimol/B4: 6.96119	Sterimol/L: 14.7545

Surface and Volume Properties
Accessible surface: 460.126	Positive charged surface: 324.093	Negative charged surface: 136.032	Volume: 216.5
Hydrophobic surface: 289.45	Hydrophilic surface: 170.676

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

MMs01340628
ENAMINE-ZINC03267950