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MMsINC code: MMs00570323

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(CCNC(=O)COCC(O)=O)c1ccccc1

InChI:

InChI=1/C12H15NO5/c14-11(8-17-9-12(15)16)13-6-7-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2719 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.74631	SlogP: 0.2828	Reactive groups: 0

Topological Properties
Globularity: 0.0300849	Sterimol/B1: 2.65985	Sterimol/B2: 3.22181	Sterimol/B3: 3.48279
Sterimol/B4: 5.31657	Sterimol/L: 18.221

Surface and Volume Properties
Accessible surface: 520.27	Positive charged surface: 338.199	Negative charged surface: 182.071	Volume: 234.75
Hydrophobic surface: 353.119	Hydrophilic surface: 167.151

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

MMs00570324
CHEMBLOCK-ZINC04694635