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MMsINC code: MMs02215882

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

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

InChI:

InChI=1/C11H12O4/c1-8(12)15-10-5-2-9(3-6-10)4-7-11(13)14/h2-3,5-6H,4,7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0854 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -1.91164	SlogP: 0.29437	Reactive groups: 0

Topological Properties
Globularity: 0.0481203	Sterimol/B1: 2.8957	Sterimol/B2: 3.45432	Sterimol/B3: 3.6059
Sterimol/B4: 3.72538	Sterimol/L: 14.938

Surface and Volume Properties
Accessible surface: 427.279	Positive charged surface: 229.109	Negative charged surface: 198.17	Volume: 194.75
Hydrophobic surface: 286.2	Hydrophilic surface: 141.079

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02215881
NCID-ZINC00398684