MMsINC Database Search


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MMsINC code: MMs02121462

Type: Ionized
Formula: C₁₃H₁₁O₄-

SMILES:

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

InChI:

InChI=1/C13H12O4/c1-8(14)12(9(2)15)7-10-3-5-11(6-4-10)13(16)17/h3-7H,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5309 kcal/mol

Physical Properties
Molecular Weight: 231.227 g/mol	logS: -2.78112	SlogP: 0.6115	Reactive groups: 1

Topological Properties
Globularity: 0.122885	Sterimol/B1: 2.1747	Sterimol/B2: 2.24104	Sterimol/B3: 4.8131
Sterimol/B4: 5.38362	Sterimol/L: 14.0488

Surface and Volume Properties
Accessible surface: 430.837	Positive charged surface: 211.163	Negative charged surface: 219.674	Volume: 219.875
Hydrophobic surface: 273.481	Hydrophilic surface: 157.356

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:

MMs02121461
KEYORGANICS-ZINC04085135