MMsINC Database Search


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MMsINC code: MMs02758109

Type: Ionized
Formula: C₁₁H₁₂NO₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6239 kcal/mol

Physical Properties
Molecular Weight: 222.22 g/mol	logS: -1.70128	SlogP: 0.0251	Reactive groups: 0

Topological Properties
Globularity: 0.01208	Sterimol/B1: 2.38501	Sterimol/B2: 2.38668	Sterimol/B3: 3.02929
Sterimol/B4: 5.19455	Sterimol/L: 15.9277

Surface and Volume Properties
Accessible surface: 452.632	Positive charged surface: 282.869	Negative charged surface: 169.764	Volume: 206.625
Hydrophobic surface: 297.152	Hydrophilic surface: 155.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02758108
PUBCHEM-ZINC01017995