MMsINC Database Search


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MMsINC code: MMs01819655

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

O(CCNC(=O)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H13NO4/c1-8(13)12-6-7-16-10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,12,13)(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6241 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.84504	SlogP: -0.435	Reactive groups: 0

Topological Properties
Globularity: 0.0541057	Sterimol/B1: 2.44789	Sterimol/B2: 2.54756	Sterimol/B3: 4.29197
Sterimol/B4: 4.72818	Sterimol/L: 15.2291

Surface and Volume Properties
Accessible surface: 453.998	Positive charged surface: 260.112	Negative charged surface: 193.886	Volume: 206.875
Hydrophobic surface: 304.014	Hydrophilic surface: 149.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01819654
IBS-ZINC02269405