MMsINC Database Search


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MMsINC code: MMs02675140

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)CC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-8(14)13-11(12(15)16)7-9-3-5-10(17-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6415 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.90651	SlogP: -0.50773	Reactive groups: 0

Topological Properties
Globularity: 0.11109	Sterimol/B1: 2.17405	Sterimol/B2: 3.01157	Sterimol/B3: 3.84359
Sterimol/B4: 7.49947	Sterimol/L: 13.6232

Surface and Volume Properties
Accessible surface: 454.082	Positive charged surface: 282.02	Negative charged surface: 172.062	Volume: 224.25
Hydrophobic surface: 323.114	Hydrophilic surface: 130.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02675139
PUBCHEM-ZINC00399351