MMsINC Database Search


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MMsINC code: MMs00054151

Type: Ionized
Formula: C₁₄H₁₁O₂-

SMILES:

O=C([O-])c1cc(ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H12O2/c1-10-5-7-11(8-6-10)12-3-2-4-13(9-12)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)=51.8379 kcal/mol

Physical Properties
Molecular Weight: 211.24 g/mol	logS: -4.51503	SlogP: 2.02552	Reactive groups: 0

Topological Properties
Globularity: 0.042553	Sterimol/B1: 2.71379	Sterimol/B2: 2.8368	Sterimol/B3: 4.35694
Sterimol/B4: 4.46493	Sterimol/L: 13.9678

Surface and Volume Properties
Accessible surface: 434.254	Positive charged surface: 210.351	Negative charged surface: 218.099	Volume: 212.25
Hydrophobic surface: 345.059	Hydrophilic surface: 89.195

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

MMs00054150
APOLLO-ZINC02565544