MMsINC Database Search


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MMsINC code: MMs00137774

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8786 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.7196	SlogP: -0.435	Reactive groups: 0

Topological Properties
Globularity: 0.0180717	Sterimol/B1: 2.51714	Sterimol/B2: 2.5204	Sterimol/B3: 2.55738
Sterimol/B4: 5.57455	Sterimol/L: 15.6137

Surface and Volume Properties
Accessible surface: 445.052	Positive charged surface: 274.552	Negative charged surface: 170.5	Volume: 205.5
Hydrophobic surface: 293.334	Hydrophilic surface: 151.718

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:

MMs00137773
ASINEX-ZINC00517884