MMsINC Database Search


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MMsINC code: MMs00002702

Type: Ionized
Formula: C₁₄H₁₁O₂-

SMILES:

O=C([O-])Cc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H12O2/c15-14(16)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4861 kcal/mol

Physical Properties
Molecular Weight: 211.24 g/mol	logS: -4.10258	SlogP: 1.64597	Reactive groups: 0

Topological Properties
Globularity: 0.0550135	Sterimol/B1: 3.05472	Sterimol/B2: 3.4148	Sterimol/B3: 3.45194
Sterimol/B4: 3.61559	Sterimol/L: 13.9745

Surface and Volume Properties
Accessible surface: 425.485	Positive charged surface: 212.997	Negative charged surface: 208.568	Volume: 212
Hydrophobic surface: 338.826	Hydrophilic surface: 86.659

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:

MMs00002701
ACROSORGANICS-ZINC00002318