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MMsINC code: MMs02888886

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

Oc1ccc(N(CCC(O)=O)CCC(O)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2433 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -0.70586	SlogP: 1.148	Reactive groups: 0

Topological Properties
Globularity: 0.106984	Sterimol/B1: 2.48353	Sterimol/B2: 3.29893	Sterimol/B3: 4.18602
Sterimol/B4: 8.36871	Sterimol/L: 12.1208

Surface and Volume Properties
Accessible surface: 469.543	Positive charged surface: 287.326	Negative charged surface: 182.217	Volume: 232.125
Hydrophobic surface: 216.367	Hydrophilic surface: 253.176

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02888887
PUBCHEM-ZINC02477871