MMsINC Database Search


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MMsINC code: MMs00254912

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccccc1C(C)C

InChI:

InChI=1/C12H16O3/c1-8(2)10-6-4-5-7-11(10)15-9(3)12(13)14/h4-9H,1-3H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9651 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -3.20967	SlogP: 1.3272	Reactive groups: 0

Topological Properties
Globularity: 0.177103	Sterimol/B1: 2.40803	Sterimol/B2: 3.36398	Sterimol/B3: 5.09044
Sterimol/B4: 6.78928	Sterimol/L: 10.8011

Surface and Volume Properties
Accessible surface: 417.19	Positive charged surface: 243.641	Negative charged surface: 173.549	Volume: 212.5
Hydrophobic surface: 288.646	Hydrophilic surface: 128.544

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:

MMs00254911
ASINEX-ZINC01459383