MMsINC Database Search


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MMsINC code: MMs00442680

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1ccc(cc1C)C(O)CCC(=O)[O-]

InChI:

InChI=1/C12H16O4/c1-8-7-9(3-5-11(8)16-2)10(13)4-6-12(14)15/h3,5,7,10,13H,4,6H2,1-2H3,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4255 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -1.70673	SlogP: 0.66262	Reactive groups: 0

Topological Properties
Globularity: 0.0946281	Sterimol/B1: 2.34779	Sterimol/B2: 3.79226	Sterimol/B3: 4.15271
Sterimol/B4: 6.1755	Sterimol/L: 14.7057

Surface and Volume Properties
Accessible surface: 453.687	Positive charged surface: 293.921	Negative charged surface: 159.766	Volume: 217.875
Hydrophobic surface: 318.637	Hydrophilic surface: 135.05

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00442679
ASINEX-ZINC06678493