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MMsINC code: MMs03807962

Type: Neutral
Formula: C₁₂H₁₃NO₅

SMILES:

OC(=O)C(NC(=O)CCC(O)=O)c1ccccc1

InChI:

InChI=1/C12H13NO5/c14-9(6-7-10(15)16)13-11(12(17)18)8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H,13,14)(H,15,16)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7858 kcal/mol

Physical Properties
Molecular Weight: 251.238 g/mol	logS: -1.28653	SlogP: 0.8888	Reactive groups: 0

Topological Properties
Globularity: 0.0801918	Sterimol/B1: 2.43392	Sterimol/B2: 3.22163	Sterimol/B3: 3.69967
Sterimol/B4: 6.37179	Sterimol/L: 15.2246

Surface and Volume Properties
Accessible surface: 478.627	Positive charged surface: 273.181	Negative charged surface: 205.446	Volume: 225.375
Hydrophobic surface: 262.213	Hydrophilic surface: 216.414

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03807963
PUBCHEM-ZINC06582049