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MMsINC code: MMs01528196

Type: Ionized
Formula: C₁₂H₁₁O₄-

SMILES:

o1c2c(cccc2)c(COCC)c1C(=O)[O-]

InChI:

InChI=1/C12H12O4/c1-2-15-7-9-8-5-3-4-6-10(8)16-11(9)12(13)14/h3-6H,2,7H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0458 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -3.65639	SlogP: 1.5992	Reactive groups: 0

Topological Properties
Globularity: 0.0238868	Sterimol/B1: 2.37764	Sterimol/B2: 2.38305	Sterimol/B3: 3.63719
Sterimol/B4: 7.49565	Sterimol/L: 12.4974

Surface and Volume Properties
Accessible surface: 431.58	Positive charged surface: 238.956	Negative charged surface: 186.884	Volume: 204.75
Hydrophobic surface: 305.398	Hydrophilic surface: 126.182

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:

MMs01528195
ENAMINE-ZINC03886895