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MMsINC code: MMs03155272

Type: Neutral
Formula: C₁₂H₁₅NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COCC(O)=O

InChI:

InChI=1/C12H15NO6/c1-17-8-3-4-9(10(5-8)18-2)13-11(14)6-19-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3378 kcal/mol

Physical Properties
Molecular Weight: 269.253 g/mol	logS: -1.82621	SlogP: 0.7435	Reactive groups: 0

Topological Properties
Globularity: 0.0177713	Sterimol/B1: 1.969	Sterimol/B2: 2.6344	Sterimol/B3: 2.90242
Sterimol/B4: 8.54893	Sterimol/L: 16.6265

Surface and Volume Properties
Accessible surface: 520.295	Positive charged surface: 387.771	Negative charged surface: 132.525	Volume: 241.25
Hydrophobic surface: 346.785	Hydrophilic surface: 173.51

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs03155273
PUBCHEM-ZINC04681391