MMsINC Database Search


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MMsINC code: MMs02277250

Type: Ionized
Formula: C₁₄H₁₁O₃-

SMILES:

O(C)c1ccccc1-c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H12O3/c1-17-13-9-5-4-7-11(13)10-6-2-3-8-12(10)14(15)16/h2-9H,1H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.562 kcal/mol

Physical Properties
Molecular Weight: 227.239 g/mol	logS: -4.09149	SlogP: 1.7257	Reactive groups: 0

Topological Properties
Globularity: 0.200281	Sterimol/B1: 2.22913	Sterimol/B2: 2.47898	Sterimol/B3: 5.16761
Sterimol/B4: 6.83785	Sterimol/L: 12.1923

Surface and Volume Properties
Accessible surface: 422.79	Positive charged surface: 235.223	Negative charged surface: 186.709	Volume: 220.125
Hydrophobic surface: 352.404	Hydrophilic surface: 70.386

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:

MMs02277249
NCID-ZINC01632815