MMsINC Database Search


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MMsINC code: MMs02221713

Type: Ionized
Formula: C₁₂H₁₄NO₅-

SMILES:

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

InChI:

InChI=1/C12H15NO5/c1-18-8-4-2-7(3-5-8)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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.286 kcal/mol

Physical Properties
Molecular Weight: 252.246 g/mol	logS: -1.40632	SlogP: -2.7208	Reactive groups: 0

Topological Properties
Globularity: 0.129622	Sterimol/B1: 2.75794	Sterimol/B2: 4.53978	Sterimol/B3: 4.74542
Sterimol/B4: 5.06725	Sterimol/L: 13.5205

Surface and Volume Properties
Accessible surface: 449.741	Positive charged surface: 278.037	Negative charged surface: 171.704	Volume: 224.5
Hydrophobic surface: 245.233	Hydrophilic surface: 204.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02221712
NCID-ZINC01558796