MMsINC Database Search


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MMsINC code: MMs01347765

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(CCCC(=O)[O-])c1ccccc1OCC

InChI:

InChI=1/C12H16O4/c1-2-15-10-6-3-4-7-11(10)16-9-5-8-12(13)14/h3-4,6-7H,2,5,8-9H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8321 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.15283	SlogP: 0.9942	Reactive groups: 0

Topological Properties
Globularity: 0.0245613	Sterimol/B1: 1.9956	Sterimol/B2: 2.38329	Sterimol/B3: 2.3855
Sterimol/B4: 8.8251	Sterimol/L: 13.8232

Surface and Volume Properties
Accessible surface: 481.402	Positive charged surface: 309.257	Negative charged surface: 172.145	Volume: 222.75
Hydrophobic surface: 353.472	Hydrophilic surface: 127.93

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:

MMs01347764
ENAMINE-ZINC03280818