MMsINC Database Search


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MMsINC code: MMs01734615

Type: Neutral
Formula: C₁₁H₉NO

SMILES:

[O-]c1ccc[nH+]c1-c1ccccc1

InChI:

InChI=1/C11H9NO/c13-10-7-4-8-12-11(10)9-5-2-1-3-6-9/h1-8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0969 kcal/mol

Physical Properties
Molecular Weight: 171.199 g/mol	logS: -2.39603	SlogP: 2.3115	Reactive groups: 0

Topological Properties
Globularity: 0.0462148	Sterimol/B1: 2.56214	Sterimol/B2: 3.06058	Sterimol/B3: 3.47918
Sterimol/B4: 4.36509	Sterimol/L: 12.1067

Surface and Volume Properties
Accessible surface: 366.563	Positive charged surface: 201.55	Negative charged surface: 161.432	Volume: 172.625
Hydrophobic surface: 295.33	Hydrophilic surface: 71.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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

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Ions/Tautomers related molecules: no related molecules available.