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MMsINC code: MMs01877790

Type: Ionized
Formula: C₁₁H₁₁NO₄-2

SMILES:

O=C([O-])C(N)C(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H13NO4/c12-10(11(15)16)8(6-9(13)14)7-4-2-1-3-5-7/h1-5,8,10H,6,12H2,(H,13,14)(H,15,16)/p-2/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8492 kcal/mol

Physical Properties
Molecular Weight: 221.212 g/mol	logS: -1.38033	SlogP: -2.0126	Reactive groups: 0

Topological Properties
Globularity: 0.28357	Sterimol/B1: 3.44665	Sterimol/B2: 3.84812	Sterimol/B3: 4.00147
Sterimol/B4: 5.53541	Sterimol/L: 11.4469

Surface and Volume Properties
Accessible surface: 404.979	Positive charged surface: 191.231	Negative charged surface: 213.748	Volume: 202.75
Hydrophobic surface: 203.189	Hydrophilic surface: 201.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01877789
IBS-ZINC04060819