MMsINC Database Search


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MMsINC code: MMs03165172

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O(Cc1ccc(NC(=O)\C(=C\C(=O)[O-])\C)cc1)C

InChI:

InChI=1/C13H15NO4/c1-9(7-12(15)16)13(17)14-11-5-3-10(4-6-11)8-18-2/h3-7H,8H2,1-2H3,(H,14,17)(H,15,16)/p-1/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8622 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.48223	SlogP: 0.7341	Reactive groups: 0

Topological Properties
Globularity: 0.0127522	Sterimol/B1: 2.37928	Sterimol/B2: 2.60784	Sterimol/B3: 2.79719
Sterimol/B4: 6.52134	Sterimol/L: 15.6885

Surface and Volume Properties
Accessible surface: 483.253	Positive charged surface: 298.036	Negative charged surface: 185.218	Volume: 237.125
Hydrophobic surface: 349.574	Hydrophilic surface: 133.679

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

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Parent related molecule:

MMs03165171
PUBCHEM-ZINC04745127