MMsINC Database Search


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MMsINC code: MMs03456229

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

OC(=O)CC(CCc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C12H14O4/c13-11(14)8-10(12(15)16)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5179 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -1.82566	SlogP: 0.45997	Reactive groups: 0

Topological Properties
Globularity: 0.0726313	Sterimol/B1: 2.57392	Sterimol/B2: 3.5912	Sterimol/B3: 4.11375
Sterimol/B4: 4.15235	Sterimol/L: 14.4275

Surface and Volume Properties
Accessible surface: 437.781	Positive charged surface: 226.788	Negative charged surface: 210.993	Volume: 210.25
Hydrophobic surface: 281.135	Hydrophilic surface: 156.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03456228
PUBCHEM-ZINC05946901