MMsINC Database Search


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MMsINC code: MMs02356315

Type: Ionized
Formula: C₁₀H₁₁O₃-

SMILES:

OC(C)(C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6047 kcal/mol

Physical Properties
Molecular Weight: 179.195 g/mol	logS: -2.04017	SlogP: 0.589	Reactive groups: 0

Topological Properties
Globularity: 0.124384	Sterimol/B1: 2.38745	Sterimol/B2: 3.25752	Sterimol/B3: 4.17312
Sterimol/B4: 4.91292	Sterimol/L: 11.5006

Surface and Volume Properties
Accessible surface: 376.066	Positive charged surface: 199.823	Negative charged surface: 176.243	Volume: 174.875
Hydrophobic surface: 218.95	Hydrophilic surface: 157.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02356314
NCID-ZINC01733943