MMsINC Database Search


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MMsINC code: MMs00495914

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O1CC(COC1c1ccccc1)(C(=O)[O-])C

InChI:

InChI=1/C12H14O4/c1-12(11(13)14)7-15-10(16-8-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)/p-1/t10-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4116 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -1.88783	SlogP: 0.5837	Reactive groups: 0

Topological Properties
Globularity: 0.0900052	Sterimol/B1: 3.43452	Sterimol/B2: 3.65319	Sterimol/B3: 3.6534
Sterimol/B4: 4.39108	Sterimol/L: 12.9112

Surface and Volume Properties
Accessible surface: 414.82	Positive charged surface: 238.269	Negative charged surface: 176.551	Volume: 206
Hydrophobic surface: 316.563	Hydrophilic surface: 98.257

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:

MMs00495913
CHEMBLOCK-ZINC00089068