MMsINC Database Search


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MMsINC code: MMs02221711

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O=C([O-])C([NH3+])C(CC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C12H15NO4/c1-7-2-4-8(5-3-7)9(6-10(14)15)11(13)12(16)17/h2-5,9,11H,6,13H2,1H3,(H,14,15)(H,16,17)/p-1/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1695 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.82986	SlogP: -2.42098	Reactive groups: 0

Topological Properties
Globularity: 0.213289	Sterimol/B1: 3.92468	Sterimol/B2: 4.34747	Sterimol/B3: 4.48913
Sterimol/B4: 4.77969	Sterimol/L: 12.0898

Surface and Volume Properties
Accessible surface: 433.518	Positive charged surface: 240.446	Negative charged surface: 193.072	Volume: 220.875
Hydrophobic surface: 227.816	Hydrophilic surface: 205.702

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

search links for this molecule:

Parent related molecule:

MMs02221710
NCID-ZINC01558795