MMsINC Database Search


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MMsINC code: MMs02521105

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O(CC(=O)[O-])c1ccccc1CC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4871 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -2.06529	SlogP: -0.05323	Reactive groups: 1

Topological Properties
Globularity: 0.138631	Sterimol/B1: 2.14194	Sterimol/B2: 3.02422	Sterimol/B3: 3.97135
Sterimol/B4: 6.58373	Sterimol/L: 11.41

Surface and Volume Properties
Accessible surface: 396.445	Positive charged surface: 216.288	Negative charged surface: 180.157	Volume: 196.125
Hydrophobic surface: 268.157	Hydrophilic surface: 128.288

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

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Parent related molecule:

MMs02521104
NIH-ZINC00283831