MMsINC Database Search


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MMsINC code: MMs02357063

Type: Ionized
Formula: C₁₃H₁₃O₅-

SMILES:

O(C)c1ccc(cc1)\C=C(\CC(=O)[O-])/C(OC)=O

InChI:

InChI=1/C13H14O5/c1-17-11-5-3-9(4-6-11)7-10(8-12(14)15)13(16)18-2/h3-7H,8H2,1-2H3,(H,14,15)/p-1/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.165 kcal/mol

Physical Properties
Molecular Weight: 249.242 g/mol	logS: -2.47061	SlogP: 0.3916	Reactive groups: 0

Topological Properties
Globularity: 0.0779476	Sterimol/B1: 2.69148	Sterimol/B2: 3.76823	Sterimol/B3: 4.62189
Sterimol/B4: 4.91283	Sterimol/L: 14.2965

Surface and Volume Properties
Accessible surface: 477.438	Positive charged surface: 309.185	Negative charged surface: 168.253	Volume: 234.125
Hydrophobic surface: 358.934	Hydrophilic surface: 118.504

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02357062
NCID-ZINC01734789