MMsINC Database Search


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MMsINC code: MMs02886581

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

O(Cc1ccc(cc1)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C12H16O3/c1-12(2,3)15-8-9-4-6-10(7-5-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3708 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.71256	SlogP: 1.6316	Reactive groups: 0

Topological Properties
Globularity: 0.0965233	Sterimol/B1: 2.40575	Sterimol/B2: 2.56924	Sterimol/B3: 4.17244
Sterimol/B4: 4.90688	Sterimol/L: 13.3224

Surface and Volume Properties
Accessible surface: 436.548	Positive charged surface: 250.193	Negative charged surface: 186.354	Volume: 211.375
Hydrophobic surface: 293.28	Hydrophilic surface: 143.268

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

MMs02886580
PUBCHEM-ZINC02386894