MMsINC Database Search


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MMsINC code: MMs00441566

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(C(CC)C(=O)[O-])c1cccc(C)c1C

InChI:

InChI=1/C12H16O3/c1-4-10(12(13)14)15-11-7-5-6-8(2)9(11)3/h5-7,10H,4H2,1-3H3,(H,13,14)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8708 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.85492	SlogP: 1.21074	Reactive groups: 0

Topological Properties
Globularity: 0.0930205	Sterimol/B1: 2.34622	Sterimol/B2: 4.07473	Sterimol/B3: 4.84478
Sterimol/B4: 5.46691	Sterimol/L: 12.4773

Surface and Volume Properties
Accessible surface: 419.333	Positive charged surface: 239.55	Negative charged surface: 179.783	Volume: 211
Hydrophobic surface: 328.681	Hydrophilic surface: 90.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00441565
ASINEX-ZINC06048937