MMsINC Database Search


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MMsINC code: MMs03888401

Type: Ionized
Formula: C₁₄H₁₆NO₄-

SMILES:

O(C(C)C)c1ccccc1\C=C(/NC(=O)C)\C(=O)[O-]

InChI:

InChI=1/C14H17NO4/c1-9(2)19-13-7-5-4-6-11(13)8-12(14(17)18)15-10(3)16/h4-9H,1-3H3,(H,15,16)(H,17,18)/p-1/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8656 kcal/mol

Physical Properties
Molecular Weight: 262.285 g/mol	logS: -3.07083	SlogP: 0.7007	Reactive groups: 0

Topological Properties
Globularity: 0.170921	Sterimol/B1: 2.23561	Sterimol/B2: 4.80661	Sterimol/B3: 5.55968
Sterimol/B4: 6.18792	Sterimol/L: 13.2792

Surface and Volume Properties
Accessible surface: 508.616	Positive charged surface: 277.78	Negative charged surface: 230.836	Volume: 258.625
Hydrophobic surface: 342.775	Hydrophilic surface: 165.841

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:

MMs03888400
PUBCHEM-ZINC06884145