MMsINC Database Search


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MMsINC code: MMs02677716

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C(C(=O)[O-])C)c1cc(C)c(O)c(C)c1C

InChI:

InChI=1/C12H16O4/c1-6-5-10(16-9(4)12(14)15)7(2)8(3)11(6)13/h5,9,13H,1-4H3,(H,14,15)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2333 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.13822	SlogP: 0.83466	Reactive groups: 0

Topological Properties
Globularity: 0.0937326	Sterimol/B1: 2.28886	Sterimol/B2: 2.58981	Sterimol/B3: 4.2539
Sterimol/B4: 7.39365	Sterimol/L: 11.5726

Surface and Volume Properties
Accessible surface: 428.836	Positive charged surface: 250.673	Negative charged surface: 178.162	Volume: 216.75
Hydrophobic surface: 303.365	Hydrophilic surface: 125.471

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:

MMs02677715
PUBCHEM-ZINC00408072