MMsINC Database Search


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MMsINC code: MMs02324374

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1c(cccc1OC)CCCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0045 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -1.86065	SlogP: 0.77637	Reactive groups: 0

Topological Properties
Globularity: 0.109177	Sterimol/B1: 2.9593	Sterimol/B2: 4.31695	Sterimol/B3: 4.91421
Sterimol/B4: 4.93611	Sterimol/L: 14.3356

Surface and Volume Properties
Accessible surface: 456.51	Positive charged surface: 317.431	Negative charged surface: 139.079	Volume: 221.875
Hydrophobic surface: 347.416	Hydrophilic surface: 109.094

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:

MMs02324373
NCID-ZINC01692775