MMsINC Database Search


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MMsINC code: MMs03364110

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(Cc1ccccc1)C(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H16O3/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1469 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.48812	SlogP: 1.2441	Reactive groups: 0

Topological Properties
Globularity: 0.12294	Sterimol/B1: 3.33333	Sterimol/B2: 3.90601	Sterimol/B3: 4.00876
Sterimol/B4: 4.94154	Sterimol/L: 13.3125

Surface and Volume Properties
Accessible surface: 439.109	Positive charged surface: 252.962	Negative charged surface: 186.147	Volume: 213.375
Hydrophobic surface: 330.488	Hydrophilic surface: 108.621

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:

MMs03364109
PUBCHEM-ZINC05733102