MMsINC Database Search


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MMsINC code: MMs00054824

Type: Ionized
Formula: C₁₄H₁₁O₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ccccc1C

InChI:

InChI=1/C14H12O2/c1-10-4-2-3-5-13(10)11-6-8-12(9-7-11)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)=54.5102 kcal/mol

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

Topological Properties
Globularity: 0.114638	Sterimol/B1: 2.19411	Sterimol/B2: 2.91285	Sterimol/B3: 3.99499
Sterimol/B4: 6.2777	Sterimol/L: 13.6063

Surface and Volume Properties
Accessible surface: 423.57	Positive charged surface: 213.083	Negative charged surface: 209.088	Volume: 211.75
Hydrophobic surface: 333.29	Hydrophilic surface: 90.28

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:

MMs00054823
APOLLO-ZINC02574058